CAS 1360828-80-3

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S,8R)-2,8-dimethyloxocan-5-ol

2.1.2 InChI

InChI=1S/C9H18O2/c1-7-3-5-9(10)6-4-8(2)11-7/h7-10H,3-6H2,1-2H3/t7-,8+,9?

2.1.3 InChI Key

XVSMVALKWCICPA-JVHMLUBASA-N

2.1.4 Canonical SMILES

CC1CCC(CCC(O1)C)O

2.1.5 Isomeric SMILES

C[C@@H]1CCC(CC[C@@H](O1)C)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. (2s)-2beta,8beta-dimethyloxocane-5-ol

2.3 Create Date

2006-10-27

3 Chemical and Physical Properties

Molecular Formula	C₉H₁₈O₂
Molecular Weight	158.24 g/mol
XLogP3	1.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Exact Mass	158.130679813 g/mol
Monoisotopic Mass	158.130679813 g/mol
Topological Polar Surface Area	29.5 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	102
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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