(3aS,6aS)-6a-methyl-2-phenylsulfanylspiro[3,3a,4,6-tetrahydro-2H-cyclopenta[b]furan-5,4'-cyclohexa-2,5-diene]-1'-one

C19H20O2S — CID 56837717

IUPAC(3aS,6aS)-6a-methyl-2-phenylsulfanylspiro[3,3a,4,6-tetrahydro-2H-cyclopenta[b]furan-5,4'-cyclohexa-2,5-diene]-1'-one
SMILESC[C@]12CC3(C=CC(=O)C=C3)C[C@H]1CC(Sc1ccccc1)O2
InChIInChI=1S/C19H20O2S/c1-18-13-19(9-7-15(20)8-10-19)12-14(18)11-17(21-18)22-16-5-3-2-4-6-16/h2-10,14,17H,11-13H2,1H3/t14-,17?,18+/m1/s1
InChIKeyPPKSRQYYFSSRKN-CFNGDTMJSA-N
MW312.43 g/mol
LogP4.38
Rot. Bonds2

About (3aS,6aS)-6a-methyl-2-phenylsulfanylspiro[3,3a,4,6-tetrahydro-2H-cyclopenta[b]furan-5,4'-cyclohexa-2,5-diene]-1'-one

(3aS,6aS)-6a-methyl-2-phenylsulfanylspiro[3,3a,4,6-tetrahydro-2H-cyclopenta[b]furan-5,4'-cyclohexa-2,5-diene]-1'-one (PubChem CID 56837717) has the molecular formula C19H20O2S and a molecular weight of 312.43 g/mol. Its IUPAC name is (3aS,6aS)-6a-methyl-2-phenylsulfanylspiro[3,3a,4,6-tetrahydro-2H-cyclopenta[b]furan-5,4'-cyclohexa-2,5-diene]-1'-one.

Molecular Properties

Compound Name(3aS,6aS)-6a-methyl-2-phenylsulfanylspiro[3,3a,4,6-tetrahydro-2H-cyclopenta[b]furan-5,4'-cyclohexa-2,5-diene]-1'-one
PubChem CID56837717
Molecular FormulaC19H20O2S
Molecular Weight312.43 g/mol
Exact Mass312.12
IUPAC Name(3aS,6aS)-6a-methyl-2-phenylsulfanylspiro[3,3a,4,6-tetrahydro-2H-cyclopenta[b]furan-5,4'-cyclohexa-2,5-diene]-1'-one
SMILESC[C@]12CC3(C=CC(=O)C=C3)C[C@H]1CC(Sc1ccccc1)O2
InChIInChI=1S/C19H20O2S/c1-18-13-19(9-7-15(20)8-10-19)12-14(18)11-17(21-18)22-16-5-3-2-4-6-16/h2-10,14,17H,11-13H2,1H3/t14-,17?,18+/m1/s1
InChIKeyPPKSRQYYFSSRKN-CFNGDTMJSA-N
XLogP4.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.43
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3aS,6aS)-6a-methyl-2-phenylsulfanylspiro[3,3a,4,6-tetrahydro-2H-cyclopenta[b]furan-5,4'-cyclohexa-2,5-diene]-1'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-6a-methyl-2-phenylsulfanylspiro[3,3a,4,6-tetrahydro-2H-cyclopenta[b]furan-5,4'-cyclohexa-2,5-diene]-1'-one?
The IUPAC name of (3aS,6aS)-6a-methyl-2-phenylsulfanylspiro[3,3a,4,6-tetrahydro-2H-cyclopenta[b]furan-5,4'-cyclohexa-2,5-diene]-1'-one (CID 56837717) is (3aS,6aS)-6a-methyl-2-phenylsulfanylspiro[3,3a,4,6-tetrahydro-2H-cyclopenta[b]furan-5,4'-cyclohexa-2,5-diene]-1'-one.
What is the SMILES notation for (3aS,6aS)-6a-methyl-2-phenylsulfanylspiro[3,3a,4,6-tetrahydro-2H-cyclopenta[b]furan-5,4'-cyclohexa-2,5-diene]-1'-one?
The canonical SMILES for (3aS,6aS)-6a-methyl-2-phenylsulfanylspiro[3,3a,4,6-tetrahydro-2H-cyclopenta[b]furan-5,4'-cyclohexa-2,5-diene]-1'-one is C[C@]12CC3(C=CC(=O)C=C3)C[C@H]1CC(Sc1ccccc1)O2.
What is the InChIKey of (3aS,6aS)-6a-methyl-2-phenylsulfanylspiro[3,3a,4,6-tetrahydro-2H-cyclopenta[b]furan-5,4'-cyclohexa-2,5-diene]-1'-one?
The InChIKey is PPKSRQYYFSSRKN-CFNGDTMJSA-N. The full InChI is InChI=1S/C19H20O2S/c1-18-13-19(9-7-15(20)8-10-19)12-14(18)11-17(21-18)22-16-5-3-2-4-6-16/h2-10,14,17H,11-13H2,1H3/t14-,17?,18+/m1/s1.
What are the key properties of (3aS,6aS)-6a-methyl-2-phenylsulfanylspiro[3,3a,4,6-tetrahydro-2H-cyclopenta[b]furan-5,4'-cyclohexa-2,5-diene]-1'-one?
(3aS,6aS)-6a-methyl-2-phenylsulfanylspiro[3,3a,4,6-tetrahydro-2H-cyclopenta[b]furan-5,4'-cyclohexa-2,5-diene]-1'-one has a molecular weight of 312.43 g/mol, XLogP of 4.38, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-6a-methyl-2-phenylsulfanylspiro[3,3a,4,6-tetrahydro-2H-cyclopenta[b]furan-5,4'-cyclohexa-2,5-diene]-1'-one is sourced from PubChem (CID 56837717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).