CAS 1360828-80-3 manufacturers and suppliers on PharmaCompass

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Also known as: (2s)-2beta,8beta-dimethyloxocane-5-ol
Molecular Formula
C9H18O2
Molecular Weight
158.24  g/mol
InChI Key
XVSMVALKWCICPA-JVHMLUBASA-N

CAS 1360828-80-3
1 2D Structure

CAS 1360828-80-3

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 Weight 158.24 g/mol
Molecular Formula C9H18O2
XLogP31.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Exact Mass158.130679813 g/mol
Monoisotopic Mass158.130679813 g/mol
Topological Polar Surface Area29.5 Ų
Heavy Atom Count11
Formal Charge0
Complexity102
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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