4-[2-[(6aR,7S,10bR)-3,6a,10b-trimethyl-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

C34H40O4S — CID 59070367

IUPAC4-[2-[(6aR,7S,10bR)-3,6a,10b-trimethyl-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(C)(c4ccccc4)OC3CC[C@]2(C)[C@H]1CC(Sc1ccccc1)C1=CCOC1=O
InChIInChI=1S/C34H40O4S/c1-23-15-16-29-32(2,19-17-30-33(29,3)22-37-34(4,38-30)24-11-7-5-8-12-24)27(23)21-28(26-18-20-36-31(26)35)39-25-13-9-6-10-14-25/h5-14,18,27-30H,1,15-17,19-22H2,2-4H3/t27-,28?,29?,30?,32+,33-,34?/m0/s1
InChIKeyJKLNNAJJVRSXNB-VCTREMSDSA-N
MW544.76 g/mol
LogP7.70
Rot. Bonds6

About 4-[2-[(6aR,7S,10bR)-3,6a,10b-trimethyl-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)-3,6a,10b-trimethyl-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 59070367) has the molecular formula C34H40O4S and a molecular weight of 544.76 g/mol. Its IUPAC name is 4-[2-[(6aR,7S,10bR)-3,6a,10b-trimethyl-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)-3,6a,10b-trimethyl-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 CID59070367
Molecular FormulaC34H40O4S
Molecular Weight544.76 g/mol
Exact Mass544.26
IUPAC Name4-[2-[(6aR,7S,10bR)-3,6a,10b-trimethyl-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(C)(c4ccccc4)OC3CC[C@]2(C)[C@H]1CC(Sc1ccccc1)C1=CCOC1=O
InChIInChI=1S/C34H40O4S/c1-23-15-16-29-32(2,19-17-30-33(29,3)22-37-34(4,38-30)24-11-7-5-8-12-24)27(23)21-28(26-18-20-36-31(26)35)39-25-13-9-6-10-14-25/h5-14,18,27-30H,1,15-17,19-22H2,2-4H3/t27-,28?,29?,30?,32+,33-,34?/m0/s1
InChIKeyJKLNNAJJVRSXNB-VCTREMSDSA-N
XLogP7.70
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.76
LogP ≤ 57.70
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)-3,6a,10b-trimethyl-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)-3,6a,10b-trimethyl-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)-3,6a,10b-trimethyl-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 59070367) is 4-[2-[(6aR,7S,10bR)-3,6a,10b-trimethyl-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)-3,6a,10b-trimethyl-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)-3,6a,10b-trimethyl-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(C)(c4ccccc4)OC3CC[C@]2(C)[C@H]1CC(Sc1ccccc1)C1=CCOC1=O.
What is the InChIKey of 4-[2-[(6aR,7S,10bR)-3,6a,10b-trimethyl-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 JKLNNAJJVRSXNB-VCTREMSDSA-N. The full InChI is InChI=1S/C34H40O4S/c1-23-15-16-29-32(2,19-17-30-33(29,3)22-37-34(4,38-30)24-11-7-5-8-12-24)27(23)21-28(26-18-20-36-31(26)35)39-25-13-9-6-10-14-25/h5-14,18,27-30H,1,15-17,19-22H2,2-4H3/t27-,28?,29?,30?,32+,33-,34?/m0/s1.
What are the key properties of 4-[2-[(6aR,7S,10bR)-3,6a,10b-trimethyl-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)-3,6a,10b-trimethyl-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 544.76 g/mol, XLogP of 7.70, 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)-3,6a,10b-trimethyl-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 59070367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).