2,3-dihydroxy-4-[(2-methylpropan-2-yl)oxymethyl]-5-phenylsulfanylcyclopentan-1-one

C16H22O4S — CID 123967508

IUPAC2,3-dihydroxy-4-[(2-methylpropan-2-yl)oxymethyl]-5-phenylsulfanylcyclopentan-1-one
SMILESCC(C)(C)OCC1C(Sc2ccccc2)C(=O)C(O)C1O
InChIInChI=1S/C16H22O4S/c1-16(2,3)20-9-11-12(17)13(18)14(19)15(11)21-10-7-5-4-6-8-10/h4-8,11-13,15,17-18H,9H2,1-3H3
InChIKeyZCQXUGXTIXZPBU-UHFFFAOYSA-N
MW310.41 g/mol
LogP1.88
Rot. Bonds4

About 2,3-dihydroxy-4-[(2-methylpropan-2-yl)oxymethyl]-5-phenylsulfanylcyclopentan-1-one

2,3-dihydroxy-4-[(2-methylpropan-2-yl)oxymethyl]-5-phenylsulfanylcyclopentan-1-one (PubChem CID 123967508) has the molecular formula C16H22O4S and a molecular weight of 310.41 g/mol. Its IUPAC name is 2,3-dihydroxy-4-[(2-methylpropan-2-yl)oxymethyl]-5-phenylsulfanylcyclopentan-1-one.

Molecular Properties

Compound Name2,3-dihydroxy-4-[(2-methylpropan-2-yl)oxymethyl]-5-phenylsulfanylcyclopentan-1-one
PubChem CID123967508
Molecular FormulaC16H22O4S
Molecular Weight310.41 g/mol
Exact Mass310.12
IUPAC Name2,3-dihydroxy-4-[(2-methylpropan-2-yl)oxymethyl]-5-phenylsulfanylcyclopentan-1-one
SMILESCC(C)(C)OCC1C(Sc2ccccc2)C(=O)C(O)C1O
InChIInChI=1S/C16H22O4S/c1-16(2,3)20-9-11-12(17)13(18)14(19)15(11)21-10-7-5-4-6-8-10/h4-8,11-13,15,17-18H,9H2,1-3H3
InChIKeyZCQXUGXTIXZPBU-UHFFFAOYSA-N
XLogP1.88
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.41
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3aS,6aS)-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxymethyl]-5-phenylsulfanyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one
CID 126639595
(1S,5S,7S,8S)-3-(benzenesulfinyl)-1-hydroxy-7,8-dimethoxy-7,8-dimethyl-6,9-dioxaspiro[4.5]decan-4-one
CID 24906224
(3aS,4S,6aR)-4-hydroxy-2,2-dimethyl-4-(phenylsulfanylmethyl)-5,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-one
CID 101130623
(3aS,4R,6aR)-4-hydroxy-2,2-dimethyl-4-(phenylsulfanylmethyl)-5,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-one
CID 101130625
(1R,5S,7S,8S)-3-(benzenesulfinyl)-1-hydroxy-7,8-dimethoxy-7,8-dimethyl-6,9-dioxaspiro[4.5]decan-4-one
CID 102405999
(1R,5R,7R,8R)-3-(benzenesulfinyl)-1-hydroxy-7,8-dimethoxy-7,8-dimethyl-6,9-dioxaspiro[4.5]decan-4-one
CID 102406003

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxy-4-[(2-methylpropan-2-yl)oxymethyl]-5-phenylsulfanylcyclopentan-1-one?
The IUPAC name of 2,3-dihydroxy-4-[(2-methylpropan-2-yl)oxymethyl]-5-phenylsulfanylcyclopentan-1-one (CID 123967508) is 2,3-dihydroxy-4-[(2-methylpropan-2-yl)oxymethyl]-5-phenylsulfanylcyclopentan-1-one.
What is the SMILES notation for 2,3-dihydroxy-4-[(2-methylpropan-2-yl)oxymethyl]-5-phenylsulfanylcyclopentan-1-one?
The canonical SMILES for 2,3-dihydroxy-4-[(2-methylpropan-2-yl)oxymethyl]-5-phenylsulfanylcyclopentan-1-one is CC(C)(C)OCC1C(Sc2ccccc2)C(=O)C(O)C1O.
What is the InChIKey of 2,3-dihydroxy-4-[(2-methylpropan-2-yl)oxymethyl]-5-phenylsulfanylcyclopentan-1-one?
The InChIKey is ZCQXUGXTIXZPBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4S/c1-16(2,3)20-9-11-12(17)13(18)14(19)15(11)21-10-7-5-4-6-8-10/h4-8,11-13,15,17-18H,9H2,1-3H3.
What are the key properties of 2,3-dihydroxy-4-[(2-methylpropan-2-yl)oxymethyl]-5-phenylsulfanylcyclopentan-1-one?
2,3-dihydroxy-4-[(2-methylpropan-2-yl)oxymethyl]-5-phenylsulfanylcyclopentan-1-one has a molecular weight of 310.41 g/mol, XLogP of 1.88, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxy-4-[(2-methylpropan-2-yl)oxymethyl]-5-phenylsulfanylcyclopentan-1-one is sourced from PubChem (CID 123967508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).