4-[2-[(6aR,7S,10bR)-6a,10b-dimethyl-8-methylidene-3-phenyl-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxin-7-yl]-1-phenylsulfanylethyl]-2H-furan-5-one

C33H38O4S — CID 59070394

IUPAC4-[2-[(6aR,7S,10bR)-6a,10b-dimethyl-8-methylidene-3-phenyl-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxin-7-yl]-1-phenylsulfanylethyl]-2H-furan-5-one
SMILESC=C1CCC2[C@]3(C)COC(c4ccccc4)OC3CC[C@]2(C)[C@H]1CC(Sc1ccccc1)C1=CCOC1=O
InChIInChI=1S/C33H38O4S/c1-22-14-15-28-32(2,18-16-29-33(28,3)21-36-31(37-29)23-10-6-4-7-11-23)26(22)20-27(25-17-19-35-30(25)34)38-24-12-8-5-9-13-24/h4-13,17,26-29,31H,1,14-16,18-21H2,2-3H3/t26-,27?,28?,29?,31?,32+,33-/m0/s1
InChIKeyVIKHDTCBMJMZSC-FWQNPJFCSA-N
MW530.73 g/mol
LogP7.52
Rot. Bonds6

About 4-[2-[(6aR,7S,10bR)-6a,10b-dimethyl-8-methylidene-3-phenyl-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxin-7-yl]-1-phenylsulfanylethyl]-2H-furan-5-one

4-[2-[(6aR,7S,10bR)-6a,10b-dimethyl-8-methylidene-3-phenyl-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxin-7-yl]-1-phenylsulfanylethyl]-2H-furan-5-one (PubChem CID 59070394) has the molecular formula C33H38O4S and a molecular weight of 530.73 g/mol. Its IUPAC name is 4-[2-[(6aR,7S,10bR)-6a,10b-dimethyl-8-methylidene-3-phenyl-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxin-7-yl]-1-phenylsulfanylethyl]-2H-furan-5-one.

Molecular Properties

Compound Name4-[2-[(6aR,7S,10bR)-6a,10b-dimethyl-8-methylidene-3-phenyl-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxin-7-yl]-1-phenylsulfanylethyl]-2H-furan-5-one
PubChem CID59070394
Molecular FormulaC33H38O4S
Molecular Weight530.73 g/mol
Exact Mass530.25
IUPAC Name4-[2-[(6aR,7S,10bR)-6a,10b-dimethyl-8-methylidene-3-phenyl-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxin-7-yl]-1-phenylsulfanylethyl]-2H-furan-5-one
SMILESC=C1CCC2[C@]3(C)COC(c4ccccc4)OC3CC[C@]2(C)[C@H]1CC(Sc1ccccc1)C1=CCOC1=O
InChIInChI=1S/C33H38O4S/c1-22-14-15-28-32(2,18-16-29-33(28,3)21-36-31(37-29)23-10-6-4-7-11-23)26(22)20-27(25-17-19-35-30(25)34)38-24-12-8-5-9-13-24/h4-13,17,26-29,31H,1,14-16,18-21H2,2-3H3/t26-,27?,28?,29?,31?,32+,33-/m0/s1
InChIKeyVIKHDTCBMJMZSC-FWQNPJFCSA-N
XLogP7.52
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.73
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-[2-[(6aR,7S,10bR)-6a,10b-dimethyl-8-methylidene-3-phenyl-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxin-7-yl]-1-phenylsulfanylethyl]-2H-furan-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(6aR,7S,10bR)-6a,10b-dimethyl-8-methylidene-3-phenyl-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxin-7-yl]-1-phenylsulfanylethyl]-2H-furan-5-one?
The IUPAC name of 4-[2-[(6aR,7S,10bR)-6a,10b-dimethyl-8-methylidene-3-phenyl-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxin-7-yl]-1-phenylsulfanylethyl]-2H-furan-5-one (CID 59070394) is 4-[2-[(6aR,7S,10bR)-6a,10b-dimethyl-8-methylidene-3-phenyl-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxin-7-yl]-1-phenylsulfanylethyl]-2H-furan-5-one.
What is the SMILES notation for 4-[2-[(6aR,7S,10bR)-6a,10b-dimethyl-8-methylidene-3-phenyl-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxin-7-yl]-1-phenylsulfanylethyl]-2H-furan-5-one?
The canonical SMILES for 4-[2-[(6aR,7S,10bR)-6a,10b-dimethyl-8-methylidene-3-phenyl-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxin-7-yl]-1-phenylsulfanylethyl]-2H-furan-5-one is C=C1CCC2[C@]3(C)COC(c4ccccc4)OC3CC[C@]2(C)[C@H]1CC(Sc1ccccc1)C1=CCOC1=O.
What is the InChIKey of 4-[2-[(6aR,7S,10bR)-6a,10b-dimethyl-8-methylidene-3-phenyl-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxin-7-yl]-1-phenylsulfanylethyl]-2H-furan-5-one?
The InChIKey is VIKHDTCBMJMZSC-FWQNPJFCSA-N. The full InChI is InChI=1S/C33H38O4S/c1-22-14-15-28-32(2,18-16-29-33(28,3)21-36-31(37-29)23-10-6-4-7-11-23)26(22)20-27(25-17-19-35-30(25)34)38-24-12-8-5-9-13-24/h4-13,17,26-29,31H,1,14-16,18-21H2,2-3H3/t26-,27?,28?,29?,31?,32+,33-/m0/s1.
What are the key properties of 4-[2-[(6aR,7S,10bR)-6a,10b-dimethyl-8-methylidene-3-phenyl-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxin-7-yl]-1-phenylsulfanylethyl]-2H-furan-5-one?
4-[2-[(6aR,7S,10bR)-6a,10b-dimethyl-8-methylidene-3-phenyl-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxin-7-yl]-1-phenylsulfanylethyl]-2H-furan-5-one has a molecular weight of 530.73 g/mol, XLogP of 7.52, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(6aR,7S,10bR)-6a,10b-dimethyl-8-methylidene-3-phenyl-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxin-7-yl]-1-phenylsulfanylethyl]-2H-furan-5-one is sourced from PubChem (CID 59070394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).