(6R)-6-[(2R,4R)-2,4-dihydroxypentyl]-4-phenylsulfanyloxan-2-one

C16H22O4S — CID 134939225

IUPAC(6R)-6-[(2R,4R)-2,4-dihydroxypentyl]-4-phenylsulfanyloxan-2-one
SMILESC[C@@H](O)C[C@@H](O)C[C@@H]1CC(Sc2ccccc2)CC(=O)O1
InChIInChI=1S/C16H22O4S/c1-11(17)7-12(18)8-13-9-15(10-16(19)20-13)21-14-5-3-2-4-6-14/h2-6,11-13,15,17-18H,7-10H2,1H3/t11-,12-,13-,15?/m1/s1
InChIKeyJCGLUTPMQUQPER-OSBVZDBCSA-N
MW310.41 g/mol
LogP2.37
Rot. Bonds6

About (6R)-6-[(2R,4R)-2,4-dihydroxypentyl]-4-phenylsulfanyloxan-2-one

(6R)-6-[(2R,4R)-2,4-dihydroxypentyl]-4-phenylsulfanyloxan-2-one (PubChem CID 134939225) has the molecular formula C16H22O4S and a molecular weight of 310.41 g/mol. Its IUPAC name is (6R)-6-[(2R,4R)-2,4-dihydroxypentyl]-4-phenylsulfanyloxan-2-one.

Molecular Properties

Compound Name(6R)-6-[(2R,4R)-2,4-dihydroxypentyl]-4-phenylsulfanyloxan-2-one
PubChem CID134939225
Molecular FormulaC16H22O4S
Molecular Weight310.41 g/mol
Exact Mass310.12
IUPAC Name(6R)-6-[(2R,4R)-2,4-dihydroxypentyl]-4-phenylsulfanyloxan-2-one
SMILESC[C@@H](O)C[C@@H](O)C[C@@H]1CC(Sc2ccccc2)CC(=O)O1
InChIInChI=1S/C16H22O4S/c1-11(17)7-12(18)8-13-9-15(10-16(19)20-13)21-14-5-3-2-4-6-14/h2-6,11-13,15,17-18H,7-10H2,1H3/t11-,12-,13-,15?/m1/s1
InChIKeyJCGLUTPMQUQPER-OSBVZDBCSA-N
XLogP2.37
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.41
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

cis-(6S,16R)-6-methoxy-16-methyl-3-phenylsulfanyl-oxacyclohexadecane-2,5-dione
CID 56667026
Propan-2-yl 10-hydroxy-11-phenylsulfanylundecanoate
CID 10736745
[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(hydroxymethyl)-6-phenylsulfanyloxan-3-yl] acetate
CID 10894597
tert-butyl (2R,3S)-3-hydroxy-2-(phenylsulfanylmethyl)octanoate
CID 10991383
6-Butoxy-6-oxo-2-phenylsulfanylhexanoic acid
CID 12475807
4-(Benzenesulfonyl)-6-hexyloxan-2-one
CID 14056124
S-phenyl (2S)-2-[(4R,5R,6S)-6-[(2R)-1-hydroxypropan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propanethioate
CID 14167833
5-(Benzenesulfonyl)-6-propyloxan-2-one
CID 14291362
5-(Benzenesulfonyl)-6-heptyloxan-2-one
CID 14291364
[4,5-Diacetyloxy-2-(hydroxymethyl)-6-phenylsulfanyloxan-3-yl] acetate
CID 14311903
S-phenyl (2S,3R,4S)-3-hydroxy-2-methyl-4-[(4S,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]pentanethioate
CID 14586781
Ethyl 11-phenylsulfanylundecanoate
CID 15652188

Frequently Asked Questions

What is the IUPAC name of (6R)-6-[(2R,4R)-2,4-dihydroxypentyl]-4-phenylsulfanyloxan-2-one?
The IUPAC name of (6R)-6-[(2R,4R)-2,4-dihydroxypentyl]-4-phenylsulfanyloxan-2-one (CID 134939225) is (6R)-6-[(2R,4R)-2,4-dihydroxypentyl]-4-phenylsulfanyloxan-2-one.
What is the SMILES notation for (6R)-6-[(2R,4R)-2,4-dihydroxypentyl]-4-phenylsulfanyloxan-2-one?
The canonical SMILES for (6R)-6-[(2R,4R)-2,4-dihydroxypentyl]-4-phenylsulfanyloxan-2-one is C[C@@H](O)C[C@@H](O)C[C@@H]1CC(Sc2ccccc2)CC(=O)O1.
What is the InChIKey of (6R)-6-[(2R,4R)-2,4-dihydroxypentyl]-4-phenylsulfanyloxan-2-one?
The InChIKey is JCGLUTPMQUQPER-OSBVZDBCSA-N. The full InChI is InChI=1S/C16H22O4S/c1-11(17)7-12(18)8-13-9-15(10-16(19)20-13)21-14-5-3-2-4-6-14/h2-6,11-13,15,17-18H,7-10H2,1H3/t11-,12-,13-,15?/m1/s1.
What are the key properties of (6R)-6-[(2R,4R)-2,4-dihydroxypentyl]-4-phenylsulfanyloxan-2-one?
(6R)-6-[(2R,4R)-2,4-dihydroxypentyl]-4-phenylsulfanyloxan-2-one has a molecular weight of 310.41 g/mol, XLogP of 2.37, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-[(2R,4R)-2,4-dihydroxypentyl]-4-phenylsulfanyloxan-2-one is sourced from PubChem (CID 134939225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).