(3R,4R)-3-(2,2-dimethylpropyl)-5,5-dimethyl-4-(phenylsulfanylmethyl)oxolan-2-one

C18H26O2S — CID 102446765

IUPAC(3R,4R)-3-(2,2-dimethylpropyl)-5,5-dimethyl-4-(phenylsulfanylmethyl)oxolan-2-one
SMILESCC(C)(C)C[C@H]1C(=O)OC(C)(C)[C@@H]1CSc1ccccc1
InChIInChI=1S/C18H26O2S/c1-17(2,3)11-14-15(18(4,5)20-16(14)19)12-21-13-9-7-6-8-10-13/h6-10,14-15H,11-12H2,1-5H3/t14-,15-/m1/s1
InChIKeyXYQGZRAMFYMAOJ-HUUCEWRRSA-N
MW306.47 g/mol
LogP4.78
Rot. Bonds4

About (3R,4R)-3-(2,2-dimethylpropyl)-5,5-dimethyl-4-(phenylsulfanylmethyl)oxolan-2-one

(3R,4R)-3-(2,2-dimethylpropyl)-5,5-dimethyl-4-(phenylsulfanylmethyl)oxolan-2-one (PubChem CID 102446765) has the molecular formula C18H26O2S and a molecular weight of 306.47 g/mol. Its IUPAC name is (3R,4R)-3-(2,2-dimethylpropyl)-5,5-dimethyl-4-(phenylsulfanylmethyl)oxolan-2-one.

Molecular Properties

Compound Name(3R,4R)-3-(2,2-dimethylpropyl)-5,5-dimethyl-4-(phenylsulfanylmethyl)oxolan-2-one
PubChem CID102446765
Molecular FormulaC18H26O2S
Molecular Weight306.47 g/mol
Exact Mass306.17
IUPAC Name(3R,4R)-3-(2,2-dimethylpropyl)-5,5-dimethyl-4-(phenylsulfanylmethyl)oxolan-2-one
SMILESCC(C)(C)C[C@H]1C(=O)OC(C)(C)[C@@H]1CSc1ccccc1
InChIInChI=1S/C18H26O2S/c1-17(2,3)11-14-15(18(4,5)20-16(14)19)12-21-13-9-7-6-8-10-13/h6-10,14-15H,11-12H2,1-5H3/t14-,15-/m1/s1
InChIKeyXYQGZRAMFYMAOJ-HUUCEWRRSA-N
XLogP4.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.47
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4R,5R)-3-phenylsulfanyl-4,5-bis(prop-2-enyl)oxolan-2-one
CID 44580074
(3S,4R,5R)-5-but-3-enyl-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one
CID 44580075
[2-Methyl-3-(2-oxoethyl)-5-phenylsulfanylpentan-2-yl] acetate
CID 154717057
3-(4-Methylpent-3-enyl)-4-(2-methylprop-1-enyl)-3-phenylsulfanyloxolan-2-one
CID 395711
trans-methyl (1R,3R)-2,2-dimethyl-3-phenylsulfanyl-1-prop-2-enylcyclopropane-1-carboxylate
CID 397605
Tert-butyl 3-[2-(4-fluorophenyl)sulfanylethyl]-4,4-dimethylpentanoate
CID 71018069
4-(1-Phenylthio-trans-2-octenyl)-oxolane-2-one
CID 13946785
3,3-Dimethyl-5-(phenylsulfanylmethyl)oxolan-2-one
CID 10082845
(3R,3aR,6R,7aS)-6-methyl-3-(phenylsulfanylmethyl)-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one
CID 11565318
5,8a-Dimethyl-3-((phenylthio)methyl)-3a,5,6,7,8,8a,9,9a-octahydronaphtho[2,3-b]furan-2(3h)-one
CID 14565072
methyl (2R)-2-[(1S)-3-methyl-2-(phenylsulfanylmethyl)cyclopent-2-en-1-yl]propanoate
CID 134866212
(4S,5R)-5-tert-butyl-5-methyl-4-[(R)-(4-methylphenyl)sulfinyl]oxolan-2-one
CID 134905563

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-(2,2-dimethylpropyl)-5,5-dimethyl-4-(phenylsulfanylmethyl)oxolan-2-one?
The IUPAC name of (3R,4R)-3-(2,2-dimethylpropyl)-5,5-dimethyl-4-(phenylsulfanylmethyl)oxolan-2-one (CID 102446765) is (3R,4R)-3-(2,2-dimethylpropyl)-5,5-dimethyl-4-(phenylsulfanylmethyl)oxolan-2-one.
What is the SMILES notation for (3R,4R)-3-(2,2-dimethylpropyl)-5,5-dimethyl-4-(phenylsulfanylmethyl)oxolan-2-one?
The canonical SMILES for (3R,4R)-3-(2,2-dimethylpropyl)-5,5-dimethyl-4-(phenylsulfanylmethyl)oxolan-2-one is CC(C)(C)C[C@H]1C(=O)OC(C)(C)[C@@H]1CSc1ccccc1.
What is the InChIKey of (3R,4R)-3-(2,2-dimethylpropyl)-5,5-dimethyl-4-(phenylsulfanylmethyl)oxolan-2-one?
The InChIKey is XYQGZRAMFYMAOJ-HUUCEWRRSA-N. The full InChI is InChI=1S/C18H26O2S/c1-17(2,3)11-14-15(18(4,5)20-16(14)19)12-21-13-9-7-6-8-10-13/h6-10,14-15H,11-12H2,1-5H3/t14-,15-/m1/s1.
What are the key properties of (3R,4R)-3-(2,2-dimethylpropyl)-5,5-dimethyl-4-(phenylsulfanylmethyl)oxolan-2-one?
(3R,4R)-3-(2,2-dimethylpropyl)-5,5-dimethyl-4-(phenylsulfanylmethyl)oxolan-2-one has a molecular weight of 306.47 g/mol, XLogP of 4.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-(2,2-dimethylpropyl)-5,5-dimethyl-4-(phenylsulfanylmethyl)oxolan-2-one is sourced from PubChem (CID 102446765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).