(4R)-4-hydroxy-6-[(3S)-3-methylpentyl]oxan-2-one

C11H20O3 — CID 67585850

IUPAC(4R)-4-hydroxy-6-[(3S)-3-methylpentyl]oxan-2-one
SMILESCC[C@H](C)CCC1C[C@@H](O)CC(=O)O1
InChIInChI=1S/C11H20O3/c1-3-8(2)4-5-10-6-9(12)7-11(13)14-10/h8-10,12H,3-7H2,1-2H3/t8-,9+,10?/m0/s1
InChIKeyQHWCPKKLUOHOSG-QIIDTADFSA-N
MW200.28 g/mol
LogP1.88
Rot. Bonds4

About (4R)-4-hydroxy-6-[(3S)-3-methylpentyl]oxan-2-one

(4R)-4-hydroxy-6-[(3S)-3-methylpentyl]oxan-2-one (PubChem CID 67585850) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is (4R)-4-hydroxy-6-[(3S)-3-methylpentyl]oxan-2-one.

Molecular Properties

Compound Name(4R)-4-hydroxy-6-[(3S)-3-methylpentyl]oxan-2-one
PubChem CID67585850
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Name(4R)-4-hydroxy-6-[(3S)-3-methylpentyl]oxan-2-one
SMILESCC[C@H](C)CCC1C[C@@H](O)CC(=O)O1
InChIInChI=1S/C11H20O3/c1-3-8(2)4-5-10-6-9(12)7-11(13)14-10/h8-10,12H,3-7H2,1-2H3/t8-,9+,10?/m0/s1
InChIKeyQHWCPKKLUOHOSG-QIIDTADFSA-N
XLogP1.88
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-ethyl-4-hydroxyoxan-2-one
CID 20679563
6-(3,3-dimethylhexyl)-4-hydroxyoxan-2-one
CID 126657431
(4R,6R)-6-butyl-4-hydroxyoxan-2-one;(2R)-1-[(2R)-oxiran-2-yl]hexan-2-ol
CID 157213334
(4R,6S)-6-(aminomethyl)-4-hydroxyoxan-2-one
CID 89253669
6-(7,10-dihydroxy-5,7-dimethylundecyl)-4-hydroxyoxan-2-one
CID 162920916
acetylene;(4S)-4-hydroxy-6-(hydroxymethyl)oxan-2-one;hydrate
CID 143206459
4-hydroxy-6-[2-[3-hydroxy-2,6-dimethyl-8-(2-methylbutoxy)-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]ethyl]oxan-2-one
CID 145131688
(6R)-6-[(5S)-5-methylheptyl]oxan-2-one
CID 163061475
4-hydroxy-6-[2-(8-hydroxy-2,6-dimethyl-5-propan-2-yl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl)ethyl]oxan-2-one
CID 163552626
(4R,6R)-6-[2-[(2S,6R,8aS)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]ethyl]-4-hydroxyoxan-2-one
CID 166646217
[(1R,3S,7S,8S)-8-[2-[(4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
CID 59639259
[(1S,3R,7S,8S)-8-[2-[(2R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
CID 171114659

Frequently Asked Questions

What is the IUPAC name of (4R)-4-hydroxy-6-[(3S)-3-methylpentyl]oxan-2-one?
The IUPAC name of (4R)-4-hydroxy-6-[(3S)-3-methylpentyl]oxan-2-one (CID 67585850) is (4R)-4-hydroxy-6-[(3S)-3-methylpentyl]oxan-2-one.
What is the SMILES notation for (4R)-4-hydroxy-6-[(3S)-3-methylpentyl]oxan-2-one?
The canonical SMILES for (4R)-4-hydroxy-6-[(3S)-3-methylpentyl]oxan-2-one is CC[C@H](C)CCC1C[C@@H](O)CC(=O)O1.
What is the InChIKey of (4R)-4-hydroxy-6-[(3S)-3-methylpentyl]oxan-2-one?
The InChIKey is QHWCPKKLUOHOSG-QIIDTADFSA-N. The full InChI is InChI=1S/C11H20O3/c1-3-8(2)4-5-10-6-9(12)7-11(13)14-10/h8-10,12H,3-7H2,1-2H3/t8-,9+,10?/m0/s1.
What are the key properties of (4R)-4-hydroxy-6-[(3S)-3-methylpentyl]oxan-2-one?
(4R)-4-hydroxy-6-[(3S)-3-methylpentyl]oxan-2-one has a molecular weight of 200.28 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-hydroxy-6-[(3S)-3-methylpentyl]oxan-2-one is sourced from PubChem (CID 67585850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).