(3R,4S,5S)-4-cyclohexyl-5-(hydroxymethyl)-3-methyloxolan-2-one

C12H20O3 — CID 10398275

IUPAC(3R,4S,5S)-4-cyclohexyl-5-(hydroxymethyl)-3-methyloxolan-2-one
SMILESC[C@H]1C(=O)O[C@H](CO)[C@H]1C1CCCCC1
InChIInChI=1S/C12H20O3/c1-8-11(9-5-3-2-4-6-9)10(7-13)15-12(8)14/h8-11,13H,2-7H2,1H3/t8-,10-,11-/m1/s1
InChIKeyYMVMSFXXOFQHCR-FBIMIBRVSA-N
MW212.29 g/mol
LogP1.74
Rot. Bonds2

About (3R,4S,5S)-4-cyclohexyl-5-(hydroxymethyl)-3-methyloxolan-2-one

(3R,4S,5S)-4-cyclohexyl-5-(hydroxymethyl)-3-methyloxolan-2-one (PubChem CID 10398275) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is (3R,4S,5S)-4-cyclohexyl-5-(hydroxymethyl)-3-methyloxolan-2-one.

Molecular Properties

Compound Name(3R,4S,5S)-4-cyclohexyl-5-(hydroxymethyl)-3-methyloxolan-2-one
PubChem CID10398275
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name(3R,4S,5S)-4-cyclohexyl-5-(hydroxymethyl)-3-methyloxolan-2-one
SMILESC[C@H]1C(=O)O[C@H](CO)[C@H]1C1CCCCC1
InChIInChI=1S/C12H20O3/c1-8-11(9-5-3-2-4-6-9)10(7-13)15-12(8)14/h8-11,13H,2-7H2,1H3/t8-,10-,11-/m1/s1
InChIKeyYMVMSFXXOFQHCR-FBIMIBRVSA-N
XLogP1.74
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,3R,4R)-2-Hydroxymethyl-5-oxo-4-tetradecyl-tetrahydro-furan-3-carboxylic acid methyl ester
CID 44268211
Debilisone A
CID 46919580
Debilisone B
CID 46919581
(3R,4R,5S)-3-hexyl-4-hydroxy-5-methyloxolan-2-one
CID 11030843
(3R,4R,5S)-4-hydroxy-5-methyl-3-(5-methylhexyl)oxolan-2-one
CID 15379000
(R)-5-Hydroxymethyl-4-tetradecanoyl-dihydro-furan-2-one
CID 44276141
Communiol A
CID 10104743
Communiol C
CID 10261875
(2R,3R,4S)-2-Hydroxymethyl-5-oxo-4-tetradecyl-tetrahydro-furan-3-carboxylic acid methyl ester
CID 44268452
(3S,5S,6S)-Communiol C
CID 11506590
(5R,7S,8S)-Communiol A
CID 11615455
(3S,5S)-5-(hydroxymethyl)-3-[(1R)-1-hydroxy-6-methylheptyl]oxolan-2-one
CID 23427905

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S)-4-cyclohexyl-5-(hydroxymethyl)-3-methyloxolan-2-one?
The IUPAC name of (3R,4S,5S)-4-cyclohexyl-5-(hydroxymethyl)-3-methyloxolan-2-one (CID 10398275) is (3R,4S,5S)-4-cyclohexyl-5-(hydroxymethyl)-3-methyloxolan-2-one.
What is the SMILES notation for (3R,4S,5S)-4-cyclohexyl-5-(hydroxymethyl)-3-methyloxolan-2-one?
The canonical SMILES for (3R,4S,5S)-4-cyclohexyl-5-(hydroxymethyl)-3-methyloxolan-2-one is C[C@H]1C(=O)O[C@H](CO)[C@H]1C1CCCCC1.
What is the InChIKey of (3R,4S,5S)-4-cyclohexyl-5-(hydroxymethyl)-3-methyloxolan-2-one?
The InChIKey is YMVMSFXXOFQHCR-FBIMIBRVSA-N. The full InChI is InChI=1S/C12H20O3/c1-8-11(9-5-3-2-4-6-9)10(7-13)15-12(8)14/h8-11,13H,2-7H2,1H3/t8-,10-,11-/m1/s1.
What are the key properties of (3R,4S,5S)-4-cyclohexyl-5-(hydroxymethyl)-3-methyloxolan-2-one?
(3R,4S,5S)-4-cyclohexyl-5-(hydroxymethyl)-3-methyloxolan-2-one has a molecular weight of 212.29 g/mol, XLogP of 1.74, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S)-4-cyclohexyl-5-(hydroxymethyl)-3-methyloxolan-2-one is sourced from PubChem (CID 10398275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).