(1S,5R,7R,8S)-8-(4-methoxy-4-methylpentyl)-8-methyl-5,7-bis(3-methylbut-2-enyl)-1-(2-methylpropanoyl)-4-methylsulfinylbicyclo[3.3.1]non-2-en-9-one

C32H52O4S — CID 45112774

IUPAC(1S,5R,7R,8S)-8-(4-methoxy-4-methylpentyl)-8-methyl-5,7-bis(3-methylbut-2-enyl)-1-(2-methylpropanoyl)-4-methylsulfinylbicyclo[3.3.1]non-2-en-9-one
SMILESCOC(C)(C)CCC[C@@]1(C)[C@H](CC=C(C)C)C[C@]2(CC=C(C)C)C(=O)[C@@]1(C(=O)C(C)C)C=CC2S(C)=O
InChIInChI=1S/C32H52O4S/c1-22(2)13-14-25-21-31(19-15-23(3)4)26(37(11)35)16-20-32(28(31)34,27(33)24(5)6)30(25,9)18-12-17-29(7,8)36-10/h13,15-16,20,24-26H,12,14,17-19,21H2,1-11H3/t25-,26?,30+,31+,32+,37?/m1/s1
InChIKeyRAVYBVKGFQMVKT-FTWJSOIJSA-N
MW532.83 g/mol
LogP7.40
Rot. Bonds12

About (1S,5R,7R,8S)-8-(4-methoxy-4-methylpentyl)-8-methyl-5,7-bis(3-methylbut-2-enyl)-1-(2-methylpropanoyl)-4-methylsulfinylbicyclo[3.3.1]non-2-en-9-one

(1S,5R,7R,8S)-8-(4-methoxy-4-methylpentyl)-8-methyl-5,7-bis(3-methylbut-2-enyl)-1-(2-methylpropanoyl)-4-methylsulfinylbicyclo[3.3.1]non-2-en-9-one (PubChem CID 45112774) has the molecular formula C32H52O4S and a molecular weight of 532.83 g/mol. Its IUPAC name is (1S,5R,7R,8S)-8-(4-methoxy-4-methylpentyl)-8-methyl-5,7-bis(3-methylbut-2-enyl)-1-(2-methylpropanoyl)-4-methylsulfinylbicyclo[3.3.1]non-2-en-9-one.

Molecular Properties

Compound Name(1S,5R,7R,8S)-8-(4-methoxy-4-methylpentyl)-8-methyl-5,7-bis(3-methylbut-2-enyl)-1-(2-methylpropanoyl)-4-methylsulfinylbicyclo[3.3.1]non-2-en-9-one
PubChem CID45112774
Molecular FormulaC32H52O4S
Molecular Weight532.83 g/mol
Exact Mass532.36
IUPAC Name(1S,5R,7R,8S)-8-(4-methoxy-4-methylpentyl)-8-methyl-5,7-bis(3-methylbut-2-enyl)-1-(2-methylpropanoyl)-4-methylsulfinylbicyclo[3.3.1]non-2-en-9-one
SMILESCOC(C)(C)CCC[C@@]1(C)[C@H](CC=C(C)C)C[C@]2(CC=C(C)C)C(=O)[C@@]1(C(=O)C(C)C)C=CC2S(C)=O
InChIInChI=1S/C32H52O4S/c1-22(2)13-14-25-21-31(19-15-23(3)4)26(37(11)35)16-20-32(28(31)34,27(33)24(5)6)30(25,9)18-12-17-29(7,8)36-10/h13,15-16,20,24-26H,12,14,17-19,21H2,1-11H3/t25-,26?,30+,31+,32+,37?/m1/s1
InChIKeyRAVYBVKGFQMVKT-FTWJSOIJSA-N
XLogP7.40
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.83
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,5R,7R,8S)-8-(4-methoxy-4-methylpentyl)-8-methyl-5,7-bis(3-methylbut-2-enyl)-1-(2-methylpropanoyl)-4-methylsulfinylbicyclo[3.3.1]non-2-en-9-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 (1S,5R,7R,8S)-8-(4-methoxy-4-methylpentyl)-8-methyl-5,7-bis(3-methylbut-2-enyl)-1-(2-methylpropanoyl)-4-methylsulfinylbicyclo[3.3.1]non-2-en-9-one?
The IUPAC name of (1S,5R,7R,8S)-8-(4-methoxy-4-methylpentyl)-8-methyl-5,7-bis(3-methylbut-2-enyl)-1-(2-methylpropanoyl)-4-methylsulfinylbicyclo[3.3.1]non-2-en-9-one (CID 45112774) is (1S,5R,7R,8S)-8-(4-methoxy-4-methylpentyl)-8-methyl-5,7-bis(3-methylbut-2-enyl)-1-(2-methylpropanoyl)-4-methylsulfinylbicyclo[3.3.1]non-2-en-9-one.
What is the SMILES notation for (1S,5R,7R,8S)-8-(4-methoxy-4-methylpentyl)-8-methyl-5,7-bis(3-methylbut-2-enyl)-1-(2-methylpropanoyl)-4-methylsulfinylbicyclo[3.3.1]non-2-en-9-one?
The canonical SMILES for (1S,5R,7R,8S)-8-(4-methoxy-4-methylpentyl)-8-methyl-5,7-bis(3-methylbut-2-enyl)-1-(2-methylpropanoyl)-4-methylsulfinylbicyclo[3.3.1]non-2-en-9-one is COC(C)(C)CCC[C@@]1(C)[C@H](CC=C(C)C)C[C@]2(CC=C(C)C)C(=O)[C@@]1(C(=O)C(C)C)C=CC2S(C)=O.
What is the InChIKey of (1S,5R,7R,8S)-8-(4-methoxy-4-methylpentyl)-8-methyl-5,7-bis(3-methylbut-2-enyl)-1-(2-methylpropanoyl)-4-methylsulfinylbicyclo[3.3.1]non-2-en-9-one?
The InChIKey is RAVYBVKGFQMVKT-FTWJSOIJSA-N. The full InChI is InChI=1S/C32H52O4S/c1-22(2)13-14-25-21-31(19-15-23(3)4)26(37(11)35)16-20-32(28(31)34,27(33)24(5)6)30(25,9)18-12-17-29(7,8)36-10/h13,15-16,20,24-26H,12,14,17-19,21H2,1-11H3/t25-,26?,30+,31+,32+,37?/m1/s1.
What are the key properties of (1S,5R,7R,8S)-8-(4-methoxy-4-methylpentyl)-8-methyl-5,7-bis(3-methylbut-2-enyl)-1-(2-methylpropanoyl)-4-methylsulfinylbicyclo[3.3.1]non-2-en-9-one?
(1S,5R,7R,8S)-8-(4-methoxy-4-methylpentyl)-8-methyl-5,7-bis(3-methylbut-2-enyl)-1-(2-methylpropanoyl)-4-methylsulfinylbicyclo[3.3.1]non-2-en-9-one has a molecular weight of 532.83 g/mol, XLogP of 7.40, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,7R,8S)-8-(4-methoxy-4-methylpentyl)-8-methyl-5,7-bis(3-methylbut-2-enyl)-1-(2-methylpropanoyl)-4-methylsulfinylbicyclo[3.3.1]non-2-en-9-one is sourced from PubChem (CID 45112774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).