(3R,5R)-3-[(1S)-1-hydroxyoctyl]-5-methyl-3-methylsulfanyloxolan-2-one

C14H26O3S — CID 10880315

IUPAC(3R,5R)-3-[(1S)-1-hydroxyoctyl]-5-methyl-3-methylsulfanyloxolan-2-one
SMILESCCCCCCC[C@H](O)[C@]1(SC)C[C@@H](C)OC1=O
InChIInChI=1S/C14H26O3S/c1-4-5-6-7-8-9-12(15)14(18-3)10-11(2)17-13(14)16/h11-12,15H,4-10H2,1-3H3/t11-,12+,14-/m1/s1
InChIKeyVDDOWQQCWKOHPU-MBNYWOFBSA-N
MW274.43 g/mol
LogP3.14
Rot. Bonds8

About (3R,5R)-3-[(1S)-1-hydroxyoctyl]-5-methyl-3-methylsulfanyloxolan-2-one

(3R,5R)-3-[(1S)-1-hydroxyoctyl]-5-methyl-3-methylsulfanyloxolan-2-one (PubChem CID 10880315) has the molecular formula C14H26O3S and a molecular weight of 274.43 g/mol. Its IUPAC name is (3R,5R)-3-[(1S)-1-hydroxyoctyl]-5-methyl-3-methylsulfanyloxolan-2-one.

Molecular Properties

Compound Name(3R,5R)-3-[(1S)-1-hydroxyoctyl]-5-methyl-3-methylsulfanyloxolan-2-one
PubChem CID10880315
Molecular FormulaC14H26O3S
Molecular Weight274.43 g/mol
Exact Mass274.16
IUPAC Name(3R,5R)-3-[(1S)-1-hydroxyoctyl]-5-methyl-3-methylsulfanyloxolan-2-one
SMILESCCCCCCC[C@H](O)[C@]1(SC)C[C@@H](C)OC1=O
InChIInChI=1S/C14H26O3S/c1-4-5-6-7-8-9-12(15)14(18-3)10-11(2)17-13(14)16/h11-12,15H,4-10H2,1-3H3/t11-,12+,14-/m1/s1
InChIKeyVDDOWQQCWKOHPU-MBNYWOFBSA-N
XLogP3.14
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.43
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3R,5R)-3-[(1S)-1-hydroxyoctyl]-5-methyl-3-methylsulfanyloxolan-2-one with MolForge

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Related Compounds

3-(1-Hydroxyoctyl)-4-methyloxolan-2-one
CID 91292800
3-(1-Hydroxy-6-methyloctyl)-4-methyloxolan-2-one
CID 91571062
3-(Hydroxymethyl)-5-pentyloxolan-2-one
CID 9815458
5-Hexyl-3-(hydroxymethyl)oxolan-2-one
CID 66822220
Methyl 7-(3-formyl-4-hydroxythiolan-2-yl)heptanoate
CID 85919855
2-Dimethylsulfonio-3,3-dihydroxy-2-(oxolan-2-yl)butanoate
CID 87691598
2-Dimethylsulfonio-3,4-dihydroxy-2-(oxolan-2-yl)butanoate
CID 87691602
methyl 7-[(2R,3R)-3-formyl-4-hydroxythiolan-2-yl]heptanoate
CID 88809118
(3R)-3-[(1R)-1-hydroxyoctyl]-3-methyloxolan-2-one
CID 117620042
(3S,5S)-5-[(2S)-butan-2-yl]-3-[(1S)-1-hydroxyethyl]oxolan-2-one
CID 134391470
(3S,5S)-5-[(2S)-butan-2-yl]-3-[(1R)-1-hydroxyethyl]oxolan-2-one
CID 134391471
(2R)-2-butyloxolane-3-carboxylic acid
CID 144371792

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-3-[(1S)-1-hydroxyoctyl]-5-methyl-3-methylsulfanyloxolan-2-one?
The IUPAC name of (3R,5R)-3-[(1S)-1-hydroxyoctyl]-5-methyl-3-methylsulfanyloxolan-2-one (CID 10880315) is (3R,5R)-3-[(1S)-1-hydroxyoctyl]-5-methyl-3-methylsulfanyloxolan-2-one.
What is the SMILES notation for (3R,5R)-3-[(1S)-1-hydroxyoctyl]-5-methyl-3-methylsulfanyloxolan-2-one?
The canonical SMILES for (3R,5R)-3-[(1S)-1-hydroxyoctyl]-5-methyl-3-methylsulfanyloxolan-2-one is CCCCCCC[C@H](O)[C@]1(SC)C[C@@H](C)OC1=O.
What is the InChIKey of (3R,5R)-3-[(1S)-1-hydroxyoctyl]-5-methyl-3-methylsulfanyloxolan-2-one?
The InChIKey is VDDOWQQCWKOHPU-MBNYWOFBSA-N. The full InChI is InChI=1S/C14H26O3S/c1-4-5-6-7-8-9-12(15)14(18-3)10-11(2)17-13(14)16/h11-12,15H,4-10H2,1-3H3/t11-,12+,14-/m1/s1.
What are the key properties of (3R,5R)-3-[(1S)-1-hydroxyoctyl]-5-methyl-3-methylsulfanyloxolan-2-one?
(3R,5R)-3-[(1S)-1-hydroxyoctyl]-5-methyl-3-methylsulfanyloxolan-2-one has a molecular weight of 274.43 g/mol, XLogP of 3.14, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-3-[(1S)-1-hydroxyoctyl]-5-methyl-3-methylsulfanyloxolan-2-one is sourced from PubChem (CID 10880315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).