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2D Structure
Also known as: Schembl93635, Lmpr0104370001
Molecular Formula
C20H30O3
Molecular Weight
318.4  g/mol
InChI Key
MFIWRSIQAIKKEY-DSQGJUKISA-N

spatol is a natural product found in Stoechospermum marginatum and Stoechospermum polypodioides with data available.
1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(1S,2R,3R,5R,6R,7R,8R)-5-[1-[(2R,3S)-3-[(2S)-3,3-dimethyloxiran-2-yl]oxiran-2-yl]ethenyl]-2,8-dimethyltricyclo[5.3.0.02,6]decan-3-ol
2.1.2 InChI
InChI=1S/C20H30O3/c1-9-6-7-12-14(9)15-11(8-13(21)20(12,15)5)10(2)16-17(22-16)18-19(3,4)23-18/h9,11-18,21H,2,6-8H2,1,3-5H3/t9-,11+,12+,13-,14-,15+,16-,17+,18+,20+/m1/s1
2.1.3 InChI Key
MFIWRSIQAIKKEY-DSQGJUKISA-N
2.1.4 Canonical SMILES
CC1CCC2C1C3C2(C(CC3C(=C)C4C(O4)C5C(O5)(C)C)O)C
2.1.5 Isomeric SMILES
C[C@@H]1CC[C@H]2[C@@H]1[C@H]3[C@@]2([C@@H](C[C@H]3C(=C)[C@@H]4[C@H](O4)[C@H]5C(O5)(C)C)O)C
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. Schembl93635

2. Lmpr0104370001

2.3 Create Date
2009-06-10
3 Chemical and Physical Properties
Molecular Weight 318.4 g/mol
Molecular Formula C20H30O3
XLogP33.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Exact Mass318.21949481 g/mol
Monoisotopic Mass318.21949481 g/mol
Topological Polar Surface Area45.3 Ų
Heavy Atom Count23
Formal Charge0
Complexity569
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1