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

C29H38O4S — CID 59070290

IUPAC4-[2-[(4aR,6aR,7S,10bR)-3,3,6a,10b-tetramethyl-8-methylidene-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)(C)O[C@@H]3CC[C@]2(C)[C@H]1CC(Sc1ccccc1)C1=CCOC1=O
InChIInChI=1S/C29H38O4S/c1-19-11-12-24-28(4,15-13-25-29(24,5)18-32-27(2,3)33-25)22(19)17-23(21-14-16-31-26(21)30)34-20-9-7-6-8-10-20/h6-10,14,22-25H,1,11-13,15-18H2,2-5H3/t22-,23?,24?,25+,28+,29-/m0/s1
InChIKeyGYFPOUQPKMOJDQ-KILUATMOSA-N
MW482.69 g/mol
LogP6.56
Rot. Bonds5

About 4-[2-[(4aR,6aR,7S,10bR)-3,3,6a,10b-tetramethyl-8-methylidene-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-[(4aR,6aR,7S,10bR)-3,3,6a,10b-tetramethyl-8-methylidene-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 59070290) has the molecular formula C29H38O4S and a molecular weight of 482.69 g/mol. Its IUPAC name is 4-[2-[(4aR,6aR,7S,10bR)-3,3,6a,10b-tetramethyl-8-methylidene-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-[(4aR,6aR,7S,10bR)-3,3,6a,10b-tetramethyl-8-methylidene-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxin-7-yl]-1-phenylsulfanylethyl]-2H-furan-5-one
PubChem CID59070290
Molecular FormulaC29H38O4S
Molecular Weight482.69 g/mol
Exact Mass482.25
IUPAC Name4-[2-[(4aR,6aR,7S,10bR)-3,3,6a,10b-tetramethyl-8-methylidene-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)(C)O[C@@H]3CC[C@]2(C)[C@H]1CC(Sc1ccccc1)C1=CCOC1=O
InChIInChI=1S/C29H38O4S/c1-19-11-12-24-28(4,15-13-25-29(24,5)18-32-27(2,3)33-25)22(19)17-23(21-14-16-31-26(21)30)34-20-9-7-6-8-10-20/h6-10,14,22-25H,1,11-13,15-18H2,2-5H3/t22-,23?,24?,25+,28+,29-/m0/s1
InChIKeyGYFPOUQPKMOJDQ-KILUATMOSA-N
XLogP6.56
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.69
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[2-[(4aR,6aR,7S,10bR)-3,3,6a,10b-tetramethyl-8-methylidene-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-[(4aR,6aR,7S,10bR)-3,3,6a,10b-tetramethyl-8-methylidene-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-[(4aR,6aR,7S,10bR)-3,3,6a,10b-tetramethyl-8-methylidene-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxin-7-yl]-1-phenylsulfanylethyl]-2H-furan-5-one (CID 59070290) is 4-[2-[(4aR,6aR,7S,10bR)-3,3,6a,10b-tetramethyl-8-methylidene-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-[(4aR,6aR,7S,10bR)-3,3,6a,10b-tetramethyl-8-methylidene-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-[(4aR,6aR,7S,10bR)-3,3,6a,10b-tetramethyl-8-methylidene-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)(C)O[C@@H]3CC[C@]2(C)[C@H]1CC(Sc1ccccc1)C1=CCOC1=O.
What is the InChIKey of 4-[2-[(4aR,6aR,7S,10bR)-3,3,6a,10b-tetramethyl-8-methylidene-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 GYFPOUQPKMOJDQ-KILUATMOSA-N. The full InChI is InChI=1S/C29H38O4S/c1-19-11-12-24-28(4,15-13-25-29(24,5)18-32-27(2,3)33-25)22(19)17-23(21-14-16-31-26(21)30)34-20-9-7-6-8-10-20/h6-10,14,22-25H,1,11-13,15-18H2,2-5H3/t22-,23?,24?,25+,28+,29-/m0/s1.
What are the key properties of 4-[2-[(4aR,6aR,7S,10bR)-3,3,6a,10b-tetramethyl-8-methylidene-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-[(4aR,6aR,7S,10bR)-3,3,6a,10b-tetramethyl-8-methylidene-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 482.69 g/mol, XLogP of 6.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4aR,6aR,7S,10bR)-3,3,6a,10b-tetramethyl-8-methylidene-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 59070290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).