4-[1-[(4aR,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]-7-phenylsulfanylheptan-2-yl]-2H-furan-5-one

C39H50O4S — CID 163477594

IUPAC4-[1-[(4aR,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]-7-phenylsulfanylheptan-2-yl]-2H-furan-5-one
SMILESC=C1CCC2[C@]3(C)COC(C)(c4ccccc4)O[C@@H]3CC[C@]2(C)[C@H]1CC(CCCCCSc1ccccc1)C1=CCOC1=O
InChIInChI=1S/C39H50O4S/c1-28-19-20-34-37(2,23-21-35-38(34,3)27-42-39(4,43-35)30-15-9-5-10-16-30)33(28)26-29(32-22-24-41-36(32)40)14-8-7-13-25-44-31-17-11-6-12-18-31/h5-6,9-12,15-18,22,29,33-35H,1,7-8,13-14,19-21,23-27H2,2-4H3/t29?,33-,34?,35+,37+,38-,39?/m0/s1
InChIKeyCBTWZGXFVSPJKO-PWWIWNMLSA-N
MW614.89 g/mol
LogP9.51
Rot. Bonds11

About 4-[1-[(4aR,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]-7-phenylsulfanylheptan-2-yl]-2H-furan-5-one

4-[1-[(4aR,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]-7-phenylsulfanylheptan-2-yl]-2H-furan-5-one (PubChem CID 163477594) has the molecular formula C39H50O4S and a molecular weight of 614.89 g/mol. Its IUPAC name is 4-[1-[(4aR,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]-7-phenylsulfanylheptan-2-yl]-2H-furan-5-one.

Molecular Properties

Compound Name4-[1-[(4aR,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]-7-phenylsulfanylheptan-2-yl]-2H-furan-5-one
PubChem CID163477594
Molecular FormulaC39H50O4S
Molecular Weight614.89 g/mol
Exact Mass614.34
IUPAC Name4-[1-[(4aR,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]-7-phenylsulfanylheptan-2-yl]-2H-furan-5-one
SMILESC=C1CCC2[C@]3(C)COC(C)(c4ccccc4)O[C@@H]3CC[C@]2(C)[C@H]1CC(CCCCCSc1ccccc1)C1=CCOC1=O
InChIInChI=1S/C39H50O4S/c1-28-19-20-34-37(2,23-21-35-38(34,3)27-42-39(4,43-35)30-15-9-5-10-16-30)33(28)26-29(32-22-24-41-36(32)40)14-8-7-13-25-44-31-17-11-6-12-18-31/h5-6,9-12,15-18,22,29,33-35H,1,7-8,13-14,19-21,23-27H2,2-4H3/t29?,33-,34?,35+,37+,38-,39?/m0/s1
InChIKeyCBTWZGXFVSPJKO-PWWIWNMLSA-N
XLogP9.51
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.89
LogP ≤ 59.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[1-[(4aR,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]-7-phenylsulfanylheptan-2-yl]-2H-furan-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(4aR,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]-7-phenylsulfanylheptan-2-yl]-2H-furan-5-one?
The IUPAC name of 4-[1-[(4aR,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]-7-phenylsulfanylheptan-2-yl]-2H-furan-5-one (CID 163477594) is 4-[1-[(4aR,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]-7-phenylsulfanylheptan-2-yl]-2H-furan-5-one.
What is the SMILES notation for 4-[1-[(4aR,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]-7-phenylsulfanylheptan-2-yl]-2H-furan-5-one?
The canonical SMILES for 4-[1-[(4aR,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]-7-phenylsulfanylheptan-2-yl]-2H-furan-5-one is C=C1CCC2[C@]3(C)COC(C)(c4ccccc4)O[C@@H]3CC[C@]2(C)[C@H]1CC(CCCCCSc1ccccc1)C1=CCOC1=O.
What is the InChIKey of 4-[1-[(4aR,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]-7-phenylsulfanylheptan-2-yl]-2H-furan-5-one?
The InChIKey is CBTWZGXFVSPJKO-PWWIWNMLSA-N. The full InChI is InChI=1S/C39H50O4S/c1-28-19-20-34-37(2,23-21-35-38(34,3)27-42-39(4,43-35)30-15-9-5-10-16-30)33(28)26-29(32-22-24-41-36(32)40)14-8-7-13-25-44-31-17-11-6-12-18-31/h5-6,9-12,15-18,22,29,33-35H,1,7-8,13-14,19-21,23-27H2,2-4H3/t29?,33-,34?,35+,37+,38-,39?/m0/s1.
What are the key properties of 4-[1-[(4aR,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]-7-phenylsulfanylheptan-2-yl]-2H-furan-5-one?
4-[1-[(4aR,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]-7-phenylsulfanylheptan-2-yl]-2H-furan-5-one has a molecular weight of 614.89 g/mol, XLogP of 9.51, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(4aR,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]-7-phenylsulfanylheptan-2-yl]-2H-furan-5-one is sourced from PubChem (CID 163477594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).