(3R,4S,5R,6S)-3-(2,2-dimethylpropyl)-5,6-dimethyl-4-(phenylsulfanylmethyl)oxan-2-one

C19H28O2S — CID 102446768

IUPAC(3R,4S,5R,6S)-3-(2,2-dimethylpropyl)-5,6-dimethyl-4-(phenylsulfanylmethyl)oxan-2-one
SMILESC[C@@H]1[C@H](CSc2ccccc2)[C@@H](CC(C)(C)C)C(=O)O[C@H]1C
InChIInChI=1S/C19H28O2S/c1-13-14(2)21-18(20)16(11-19(3,4)5)17(13)12-22-15-9-7-6-8-10-15/h6-10,13-14,16-17H,11-12H2,1-5H3/t13-,14-,16+,17-/m0/s1
InChIKeyLGGDSIFNHWDIBK-DIECFANBSA-N
MW320.50 g/mol
LogP5.03
Rot. Bonds4

About (3R,4S,5R,6S)-3-(2,2-dimethylpropyl)-5,6-dimethyl-4-(phenylsulfanylmethyl)oxan-2-one

(3R,4S,5R,6S)-3-(2,2-dimethylpropyl)-5,6-dimethyl-4-(phenylsulfanylmethyl)oxan-2-one (PubChem CID 102446768) has the molecular formula C19H28O2S and a molecular weight of 320.50 g/mol. Its IUPAC name is (3R,4S,5R,6S)-3-(2,2-dimethylpropyl)-5,6-dimethyl-4-(phenylsulfanylmethyl)oxan-2-one.

Molecular Properties

Compound Name(3R,4S,5R,6S)-3-(2,2-dimethylpropyl)-5,6-dimethyl-4-(phenylsulfanylmethyl)oxan-2-one
PubChem CID102446768
Molecular FormulaC19H28O2S
Molecular Weight320.50 g/mol
Exact Mass320.18
IUPAC Name(3R,4S,5R,6S)-3-(2,2-dimethylpropyl)-5,6-dimethyl-4-(phenylsulfanylmethyl)oxan-2-one
SMILESC[C@@H]1[C@H](CSc2ccccc2)[C@@H](CC(C)(C)C)C(=O)O[C@H]1C
InChIInChI=1S/C19H28O2S/c1-13-14(2)21-18(20)16(11-19(3,4)5)17(13)12-22-15-9-7-6-8-10-15/h6-10,13-14,16-17H,11-12H2,1-5H3/t13-,14-,16+,17-/m0/s1
InChIKeyLGGDSIFNHWDIBK-DIECFANBSA-N
XLogP5.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.50
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3R,4S,5R,6S)-3-(2,2-dimethylpropyl)-5,6-dimethyl-4-(phenylsulfanylmethyl)oxan-2-one with MolForge

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Related Compounds

(3S,4R,5R)-5-but-3-enyl-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one
CID 44580075
Ethyl 3-phenyl-2-(phenylsulfanyl)propanoate
CID 257580
Ethyl 2-{[(4-fluorophenyl)sulfanyl]-methyl}-5-methylcyclohexanecarboxylate
CID 86596146
(Phenylthio)acetic acid, 2-ethylcyclohexyl ester
CID 533053
13-[3-(Benzenesulfonyl)-2-methylpropyl]-oxacyclotridecan-2-one
CID 20456628
(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
Methyl 3-[bis(phenylsulfanyl)methyl]octanoate
CID 12608732
6-Cyclohexyl-5-methoxy-2,2-dimethyl-6-phenylsulfanylhexan-3-one
CID 14227225
5-(Benzenesulfonyl)-6-tert-butyloxan-2-one
CID 14291365
5,8a-Dimethyl-3-((phenylthio)methyl)-3a,5,6,7,8,8a,9,9a-octahydronaphtho[2,3-b]furan-2(3h)-one
CID 14565072
(4S,6S)-4-phenyl-6-phenylsulfanyloxan-2-one
CID 101877021

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R,6S)-3-(2,2-dimethylpropyl)-5,6-dimethyl-4-(phenylsulfanylmethyl)oxan-2-one?
The IUPAC name of (3R,4S,5R,6S)-3-(2,2-dimethylpropyl)-5,6-dimethyl-4-(phenylsulfanylmethyl)oxan-2-one (CID 102446768) is (3R,4S,5R,6S)-3-(2,2-dimethylpropyl)-5,6-dimethyl-4-(phenylsulfanylmethyl)oxan-2-one.
What is the SMILES notation for (3R,4S,5R,6S)-3-(2,2-dimethylpropyl)-5,6-dimethyl-4-(phenylsulfanylmethyl)oxan-2-one?
The canonical SMILES for (3R,4S,5R,6S)-3-(2,2-dimethylpropyl)-5,6-dimethyl-4-(phenylsulfanylmethyl)oxan-2-one is C[C@@H]1[C@H](CSc2ccccc2)[C@@H](CC(C)(C)C)C(=O)O[C@H]1C.
What is the InChIKey of (3R,4S,5R,6S)-3-(2,2-dimethylpropyl)-5,6-dimethyl-4-(phenylsulfanylmethyl)oxan-2-one?
The InChIKey is LGGDSIFNHWDIBK-DIECFANBSA-N. The full InChI is InChI=1S/C19H28O2S/c1-13-14(2)21-18(20)16(11-19(3,4)5)17(13)12-22-15-9-7-6-8-10-15/h6-10,13-14,16-17H,11-12H2,1-5H3/t13-,14-,16+,17-/m0/s1.
What are the key properties of (3R,4S,5R,6S)-3-(2,2-dimethylpropyl)-5,6-dimethyl-4-(phenylsulfanylmethyl)oxan-2-one?
(3R,4S,5R,6S)-3-(2,2-dimethylpropyl)-5,6-dimethyl-4-(phenylsulfanylmethyl)oxan-2-one has a molecular weight of 320.50 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R,6S)-3-(2,2-dimethylpropyl)-5,6-dimethyl-4-(phenylsulfanylmethyl)oxan-2-one is sourced from PubChem (CID 102446768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).