(3S,4S,5S)-3-methyl-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-phenylsulfanyloxolan-2-one

C21H30O3S — CID 10981325

IUPAC(3S,4S,5S)-3-methyl-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-phenylsulfanyloxolan-2-one
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[C@H]1OC(=O)[C@H](C)[C@@H]1Sc1ccccc1
InChIInChI=1S/C21H30O3S/c1-13(2)17-11-10-14(3)12-18(17)23-21-19(15(4)20(22)24-21)25-16-8-6-5-7-9-16/h5-9,13-15,17-19,21H,10-12H2,1-4H3/t14-,15-,17+,18-,19+,21+/m1/s1
InChIKeyOJGBHGKXKZNBFW-LDAGXYTLSA-N
MW362.54 g/mol
LogP5.14
Rot. Bonds5

About (3S,4S,5S)-3-methyl-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-phenylsulfanyloxolan-2-one

(3S,4S,5S)-3-methyl-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-phenylsulfanyloxolan-2-one (PubChem CID 10981325) has the molecular formula C21H30O3S and a molecular weight of 362.54 g/mol. Its IUPAC name is (3S,4S,5S)-3-methyl-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-phenylsulfanyloxolan-2-one.

Molecular Properties

Compound Name(3S,4S,5S)-3-methyl-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-phenylsulfanyloxolan-2-one
PubChem CID10981325
Molecular FormulaC21H30O3S
Molecular Weight362.54 g/mol
Exact Mass362.19
IUPAC Name(3S,4S,5S)-3-methyl-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-phenylsulfanyloxolan-2-one
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[C@H]1OC(=O)[C@H](C)[C@@H]1Sc1ccccc1
InChIInChI=1S/C21H30O3S/c1-13(2)17-11-10-14(3)12-18(17)23-21-19(15(4)20(22)24-21)25-16-8-6-5-7-9-16/h5-9,13-15,17-19,21H,10-12H2,1-4H3/t14-,15-,17+,18-,19+,21+/m1/s1
InChIKeyOJGBHGKXKZNBFW-LDAGXYTLSA-N
XLogP5.14
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.54
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3S,4S,5S)-3-methyl-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-phenylsulfanyloxolan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

NO Data IN this field
CID 6711510
(3R,3aR,6R,7aS)-6-methyl-3-(phenylsulfanylmethyl)-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one
CID 11565318
(3aR,7aS)-3-(phenylsulfanylmethyl)-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
CID 12209244
(3R,5R)-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-phenylselanyloxolan-2-one
CID 57382026
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-fluoro-2-phenylsulfanylacetate
CID 101925228
5-((2-Isopropyl-5-methylcyclohexyl)oxy)-4-(phenylthio)dihydro-2(3H)-furanone
CID 363963
5-(2-Isopropyl-5-methylcyclohexyloxy)-3-methyl-4-(phenylthio)tetrahydrofuran-2-one
CID 591240
(3S,4S,5R)-3-(2,2-dimethylpropyl)-5-methyl-4-(phenylsulfanylmethyl)oxolan-2-one
CID 101993336
7-[(1R,2R,3S,4S)-3-(4-phenylsulfanylbutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 53740654
(Z)-7-[(1R,2R,3S,4S)-3-(4-phenylsulfanylbutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70510508
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-phenylsulfanylacetate
CID 101925227
(1S,3S,3aS,4S,4aS,8aR,9aS)-1-methoxy-3-methyl-4-(phenylsulfanylmethyl)-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f][2]benzofuran
CID 139974292

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5S)-3-methyl-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-phenylsulfanyloxolan-2-one?
The IUPAC name of (3S,4S,5S)-3-methyl-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-phenylsulfanyloxolan-2-one (CID 10981325) is (3S,4S,5S)-3-methyl-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-phenylsulfanyloxolan-2-one.
What is the SMILES notation for (3S,4S,5S)-3-methyl-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-phenylsulfanyloxolan-2-one?
The canonical SMILES for (3S,4S,5S)-3-methyl-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-phenylsulfanyloxolan-2-one is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[C@H]1OC(=O)[C@H](C)[C@@H]1Sc1ccccc1.
What is the InChIKey of (3S,4S,5S)-3-methyl-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-phenylsulfanyloxolan-2-one?
The InChIKey is OJGBHGKXKZNBFW-LDAGXYTLSA-N. The full InChI is InChI=1S/C21H30O3S/c1-13(2)17-11-10-14(3)12-18(17)23-21-19(15(4)20(22)24-21)25-16-8-6-5-7-9-16/h5-9,13-15,17-19,21H,10-12H2,1-4H3/t14-,15-,17+,18-,19+,21+/m1/s1.
What are the key properties of (3S,4S,5S)-3-methyl-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-phenylsulfanyloxolan-2-one?
(3S,4S,5S)-3-methyl-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-phenylsulfanyloxolan-2-one has a molecular weight of 362.54 g/mol, XLogP of 5.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5S)-3-methyl-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-phenylsulfanyloxolan-2-one is sourced from PubChem (CID 10981325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).