(3aS,4R,6aR)-4-hydroxy-2,2-dimethyl-4-(phenylsulfanylmethyl)-5,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-one

C15H18O4S — CID 101130625

IUPAC(3aS,4R,6aR)-4-hydroxy-2,2-dimethyl-4-(phenylsulfanylmethyl)-5,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-one
SMILESCC1(C)O[C@H]2C(=O)C[C@](O)(CSc3ccccc3)[C@H]2O1
InChIInChI=1S/C15H18O4S/c1-14(2)18-12-11(16)8-15(17,13(12)19-14)9-20-10-6-4-3-5-7-10/h3-7,12-13,17H,8-9H2,1-2H3/t12-,13-,15-/m0/s1
InChIKeyFMGLWVZZZJHQMZ-YDHLFZDLSA-N
MW294.37 g/mol
LogP2.00
Rot. Bonds3

About (3aS,4R,6aR)-4-hydroxy-2,2-dimethyl-4-(phenylsulfanylmethyl)-5,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-one

(3aS,4R,6aR)-4-hydroxy-2,2-dimethyl-4-(phenylsulfanylmethyl)-5,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-one (PubChem CID 101130625) has the molecular formula C15H18O4S and a molecular weight of 294.37 g/mol. Its IUPAC name is (3aS,4R,6aR)-4-hydroxy-2,2-dimethyl-4-(phenylsulfanylmethyl)-5,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-one.

Molecular Properties

Compound Name(3aS,4R,6aR)-4-hydroxy-2,2-dimethyl-4-(phenylsulfanylmethyl)-5,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-one
PubChem CID101130625
Molecular FormulaC15H18O4S
Molecular Weight294.37 g/mol
Exact Mass294.09
IUPAC Name(3aS,4R,6aR)-4-hydroxy-2,2-dimethyl-4-(phenylsulfanylmethyl)-5,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-one
SMILESCC1(C)O[C@H]2C(=O)C[C@](O)(CSc3ccccc3)[C@H]2O1
InChIInChI=1S/C15H18O4S/c1-14(2)18-12-11(16)8-15(17,13(12)19-14)9-20-10-6-4-3-5-7-10/h3-7,12-13,17H,8-9H2,1-2H3/t12-,13-,15-/m0/s1
InChIKeyFMGLWVZZZJHQMZ-YDHLFZDLSA-N
XLogP2.00
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aS,4R,6aR)-4-hydroxy-2,2-dimethyl-4-(phenylsulfanylmethyl)-5,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-one with MolForge

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Related Compounds

(1R,3S,6S,8R,10S)-8-hydroxy-3-methyl-10-(phenylsulfanylmethyl)-2,9-dioxatricyclo[4.3.1.03,8]decan-5-one
CID 11088095
4-ethenyl-2,2,4-trimethyl-5,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-one
CID 138755863
trans-(2S,3R)-2,3-dimethyl-2-(phenylsulfanylmethyl)cyclohexan-1-one
CID 25180218
1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylsulfanylethanone
CID 14464202
(5R)-5-[4-(4-chlorophenyl)phenyl]-3-methyl-3-(phenylsulfanylmethyl)oxolan-2-one
CID 153230998
1-(phenylsulfanylmethyl)cyclopentan-1-ol
CID 13448038
(3aR,4S,6R,7R,7aR)-7-hydroxy-2,2-dimethyl-4-(phenylsulfanylmethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-olate
CID 102017604
(2R,3R)-2-methyl-3-(2-phenylmethoxyethyl)-2-(phenylsulfanylmethyl)oxirane
CID 101123992
2-phenyl-2-(phenylsulfanylmethyl)-1,3-dioxolane
CID 15417317
(1S,3S,6R,8R)-8-hydroxy-3-methyl-10-(naphthalen-2-ylsulfanylmethyl)-2,9-dioxatricyclo[4.3.1.03,8]decan-5-one
CID 100969044
[(4S,5S)-2,2-dimethyl-5-(2-methyl-1-phenylsulfanylpropan-2-yl)-1,3-dioxolan-4-yl]methanol
CID 11109242
(Z,3R,4R)-N-methoxy-3,4-dimethyl-3-(phenylsulfanylmethyl)oxolan-2-imine
CID 177457344

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,6aR)-4-hydroxy-2,2-dimethyl-4-(phenylsulfanylmethyl)-5,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-one?
The IUPAC name of (3aS,4R,6aR)-4-hydroxy-2,2-dimethyl-4-(phenylsulfanylmethyl)-5,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-one (CID 101130625) is (3aS,4R,6aR)-4-hydroxy-2,2-dimethyl-4-(phenylsulfanylmethyl)-5,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-one.
What is the SMILES notation for (3aS,4R,6aR)-4-hydroxy-2,2-dimethyl-4-(phenylsulfanylmethyl)-5,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-one?
The canonical SMILES for (3aS,4R,6aR)-4-hydroxy-2,2-dimethyl-4-(phenylsulfanylmethyl)-5,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-one is CC1(C)O[C@H]2C(=O)C[C@](O)(CSc3ccccc3)[C@H]2O1.
What is the InChIKey of (3aS,4R,6aR)-4-hydroxy-2,2-dimethyl-4-(phenylsulfanylmethyl)-5,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-one?
The InChIKey is FMGLWVZZZJHQMZ-YDHLFZDLSA-N. The full InChI is InChI=1S/C15H18O4S/c1-14(2)18-12-11(16)8-15(17,13(12)19-14)9-20-10-6-4-3-5-7-10/h3-7,12-13,17H,8-9H2,1-2H3/t12-,13-,15-/m0/s1.
What are the key properties of (3aS,4R,6aR)-4-hydroxy-2,2-dimethyl-4-(phenylsulfanylmethyl)-5,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-one?
(3aS,4R,6aR)-4-hydroxy-2,2-dimethyl-4-(phenylsulfanylmethyl)-5,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-one has a molecular weight of 294.37 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,6aR)-4-hydroxy-2,2-dimethyl-4-(phenylsulfanylmethyl)-5,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-one is sourced from PubChem (CID 101130625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).