(3aR,6S,6aR)-2,2-dimethyl-6-(phenylsulfanylmethyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one

C15H18O3S — CID 11369464

IUPAC(3aR,6S,6aR)-2,2-dimethyl-6-(phenylsulfanylmethyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one
SMILESCC1(C)O[C@@H]2[C@@H](CSc3ccccc3)CC(=O)[C@@H]2O1
InChIInChI=1S/C15H18O3S/c1-15(2)17-13-10(8-12(16)14(13)18-15)9-19-11-6-4-3-5-7-11/h3-7,10,13-14H,8-9H2,1-2H3/t10-,13-,14+/m1/s1
InChIKeyLDNKQRZLPXOJOF-HONMWMINSA-N
MW278.37 g/mol
LogP2.89
Rot. Bonds3

About (3aR,6S,6aR)-2,2-dimethyl-6-(phenylsulfanylmethyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one

(3aR,6S,6aR)-2,2-dimethyl-6-(phenylsulfanylmethyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one (PubChem CID 11369464) has the molecular formula C15H18O3S and a molecular weight of 278.37 g/mol. Its IUPAC name is (3aR,6S,6aR)-2,2-dimethyl-6-(phenylsulfanylmethyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one.

Molecular Properties

Compound Name(3aR,6S,6aR)-2,2-dimethyl-6-(phenylsulfanylmethyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one
PubChem CID11369464
Molecular FormulaC15H18O3S
Molecular Weight278.37 g/mol
Exact Mass278.10
IUPAC Name(3aR,6S,6aR)-2,2-dimethyl-6-(phenylsulfanylmethyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one
SMILESCC1(C)O[C@@H]2[C@@H](CSc3ccccc3)CC(=O)[C@@H]2O1
InChIInChI=1S/C15H18O3S/c1-15(2)17-13-10(8-12(16)14(13)18-15)9-19-11-6-4-3-5-7-11/h3-7,10,13-14H,8-9H2,1-2H3/t10-,13-,14+/m1/s1
InChIKeyLDNKQRZLPXOJOF-HONMWMINSA-N
XLogP2.89
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aR,6S,6aR)-2,2-dimethyl-6-(phenylsulfanylmethyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one with MolForge

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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
2,2-Dimethyl-6-(4-methylphenyl)sulfanyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one
CID 142419669
(3aR,6S,6aR)-2,2-dimethyl-6-thiophen-2-yl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one
CID 167462001
methyl 2-[(3aR,6S,6aR)-2,2-dimethyl-4-oxo-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]-2-phenylsulfanylacetate
CID 11267687
(3aR,6R,6aR)-2,2-dimethyl-6-(phenylsulfanylmethyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one
CID 15539584
(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
(1S,2R,6S,7S)-4,4-dimethyl-11-phenylsulfanyl-3,5-dioxatricyclo[5.4.1.02,6]dodecan-9-one
CID 177573301

Frequently Asked Questions

What is the IUPAC name of (3aR,6S,6aR)-2,2-dimethyl-6-(phenylsulfanylmethyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one?
The IUPAC name of (3aR,6S,6aR)-2,2-dimethyl-6-(phenylsulfanylmethyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one (CID 11369464) is (3aR,6S,6aR)-2,2-dimethyl-6-(phenylsulfanylmethyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one.
What is the SMILES notation for (3aR,6S,6aR)-2,2-dimethyl-6-(phenylsulfanylmethyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one?
The canonical SMILES for (3aR,6S,6aR)-2,2-dimethyl-6-(phenylsulfanylmethyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one is CC1(C)O[C@@H]2[C@@H](CSc3ccccc3)CC(=O)[C@@H]2O1.
What is the InChIKey of (3aR,6S,6aR)-2,2-dimethyl-6-(phenylsulfanylmethyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one?
The InChIKey is LDNKQRZLPXOJOF-HONMWMINSA-N. The full InChI is InChI=1S/C15H18O3S/c1-15(2)17-13-10(8-12(16)14(13)18-15)9-19-11-6-4-3-5-7-11/h3-7,10,13-14H,8-9H2,1-2H3/t10-,13-,14+/m1/s1.
What are the key properties of (3aR,6S,6aR)-2,2-dimethyl-6-(phenylsulfanylmethyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one?
(3aR,6S,6aR)-2,2-dimethyl-6-(phenylsulfanylmethyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one has a molecular weight of 278.37 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S,6aR)-2,2-dimethyl-6-(phenylsulfanylmethyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one is sourced from PubChem (CID 11369464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).