(6S)-6-[(1R)-1-hydroxyheptyl]oxan-2-one

C12H22O3 — CID 102407446

IUPAC(6S)-6-[(1R)-1-hydroxyheptyl]oxan-2-one
SMILESCCCCCC[C@@H](O)[C@@H]1CCCC(=O)O1
InChIInChI=1S/C12H22O3/c1-2-3-4-5-7-10(13)11-8-6-9-12(14)15-11/h10-11,13H,2-9H2,1H3/t10-,11+/m1/s1
InChIKeyMLEMQFJGWFYWOE-MNOVXSKESA-N
MW214.30 g/mol
LogP2.41
Rot. Bonds6

About (6S)-6-[(1R)-1-hydroxyheptyl]oxan-2-one

(6S)-6-[(1R)-1-hydroxyheptyl]oxan-2-one (PubChem CID 102407446) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is (6S)-6-[(1R)-1-hydroxyheptyl]oxan-2-one.

Molecular Properties

Compound Name(6S)-6-[(1R)-1-hydroxyheptyl]oxan-2-one
PubChem CID102407446
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name(6S)-6-[(1R)-1-hydroxyheptyl]oxan-2-one
SMILESCCCCCC[C@@H](O)[C@@H]1CCCC(=O)O1
InChIInChI=1S/C12H22O3/c1-2-3-4-5-7-10(13)11-8-6-9-12(14)15-11/h10-11,13H,2-9H2,1H3/t10-,11+/m1/s1
InChIKeyMLEMQFJGWFYWOE-MNOVXSKESA-N
XLogP2.41
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(5R)-5-[(1S)-1-hydroxypentadecyl]oxolan-2-one
CID 139039707
(5R)-5-[(1S)-1-hydroxytridecyl]oxolan-2-one
CID 11748091
(5S)-5-[(1S)-1,5-dihydroxyundecyl]oxolan-2-one
CID 10849816
(5R)-5-[(2R,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-one
CID 11099459
(6S)-6-[(2S)-2-hydroxyheptyl]oxan-2-one
CID 11367886
[(1S)-1-[(2R)-6-oxooxan-2-yl]undecyl] benzoate
CID 102055325
(1R)-1-[(2R)-oxolan-2-yl]tridecan-1-ol
CID 11086843
1-(oxolan-2-yl)heptan-1-ol
CID 65331076
(2S,6R)-6-hydroxy-2-[(1S)-1-hydroxyheptyl]-2,3,4,6,7,8-hexahydrochromen-5-one
CID 101103432
(6R)-6-[(1R,3Z,6Z,9Z,12Z)-1-hydroxypentadeca-3,6,9,12-tetraenyl]oxan-2-one
CID 125181291
(1S)-1-[(2R)-oxolan-2-yl]hexan-1-ol
CID 10997513
(5R)-5-[(Z,1R)-7-[(4R,5S)-5-decyl-2,2-dimethyl-1,3-dioxolan-4-yl]-1-hydroxyhept-4-enyl]oxolan-2-one
CID 10717884

Frequently Asked Questions

What is the IUPAC name of (6S)-6-[(1R)-1-hydroxyheptyl]oxan-2-one?
The IUPAC name of (6S)-6-[(1R)-1-hydroxyheptyl]oxan-2-one (CID 102407446) is (6S)-6-[(1R)-1-hydroxyheptyl]oxan-2-one.
What is the SMILES notation for (6S)-6-[(1R)-1-hydroxyheptyl]oxan-2-one?
The canonical SMILES for (6S)-6-[(1R)-1-hydroxyheptyl]oxan-2-one is CCCCCC[C@@H](O)[C@@H]1CCCC(=O)O1.
What is the InChIKey of (6S)-6-[(1R)-1-hydroxyheptyl]oxan-2-one?
The InChIKey is MLEMQFJGWFYWOE-MNOVXSKESA-N. The full InChI is InChI=1S/C12H22O3/c1-2-3-4-5-7-10(13)11-8-6-9-12(14)15-11/h10-11,13H,2-9H2,1H3/t10-,11+/m1/s1.
What are the key properties of (6S)-6-[(1R)-1-hydroxyheptyl]oxan-2-one?
(6S)-6-[(1R)-1-hydroxyheptyl]oxan-2-one has a molecular weight of 214.30 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-[(1R)-1-hydroxyheptyl]oxan-2-one is sourced from PubChem (CID 102407446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).