1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-[(3aR,5R,6R)-6-[3-(dimethylamino)propoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol

2.1.2 InChI

InChI=1S/C14H27NO6/c1-14(2)20-12-11(18-7-5-6-15(3)4)10(9(17)8-16)19-13(12)21-14/h9-13,16-17H,5-8H2,1-4H3/t9?,10-,11-,12?,13-/m1/s1

2.1.3 InChI Key

YXBQLONCIPUQKO-MICYEWLZSA-N

2.1.4 Canonical SMILES

CC1(OC2C(C(OC2O1)C(CO)O)OCCCN(C)C)C

2.1.5 Isomeric SMILES

CC1(O[C@@H]2C(O1)[C@@H]([C@H](O2)C(CO)O)OCCCN(C)C)C

2.2 Create Date

2008-07-11

3 Chemical and Physical Properties

Molecular Formula	C₁₄H₂₇NO₆
Molecular Weight	305.37 g/mol
XLogP3	-0.6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	7
Exact Mass	305.18383758 g/mol
Monoisotopic Mass	305.18383758 g/mol
Topological Polar Surface Area	80.6 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	337
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

Therafectin