(1S,5R,7S,8R)-4-methoxy-8-methyl-3,5,7-tris(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-1-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione

C36H54O4 — CID 44559686

IUPAC(1S,5R,7S,8R)-4-methoxy-8-methyl-3,5,7-tris(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-1-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione
SMILESCOC1=C(CC=C(C)C)C(=O)[C@]2(C(=O)C(C)C)C(=O)[C@]1(CC=C(C)C)C[C@H](CC=C(C)C)[C@@]2(C)CCC=C(C)C
InChIInChI=1S/C36H54O4/c1-23(2)14-13-20-34(11)28(17-15-24(3)4)22-35(21-19-26(7)8)32(40-12)29(18-16-25(5)6)31(38)36(34,33(35)39)30(37)27(9)10/h14-16,19,27-28H,13,17-18,20-22H2,1-12H3/t28-,34+,35+,36+/m0/s1
InChIKeyIMKQQDIZLPKHBK-VDEAKLPUSA-N
MW550.82 g/mol
LogP9.08
Rot. Bonds12

About (1S,5R,7S,8R)-4-methoxy-8-methyl-3,5,7-tris(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-1-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione

(1S,5R,7S,8R)-4-methoxy-8-methyl-3,5,7-tris(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-1-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione (PubChem CID 44559686) has the molecular formula C36H54O4 and a molecular weight of 550.82 g/mol. Its IUPAC name is (1S,5R,7S,8R)-4-methoxy-8-methyl-3,5,7-tris(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-1-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione.

Molecular Properties

Compound Name(1S,5R,7S,8R)-4-methoxy-8-methyl-3,5,7-tris(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-1-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione
PubChem CID44559686
Molecular FormulaC36H54O4
Molecular Weight550.82 g/mol
Exact Mass550.40
IUPAC Name(1S,5R,7S,8R)-4-methoxy-8-methyl-3,5,7-tris(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-1-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione
SMILESCOC1=C(CC=C(C)C)C(=O)[C@]2(C(=O)C(C)C)C(=O)[C@]1(CC=C(C)C)C[C@H](CC=C(C)C)[C@@]2(C)CCC=C(C)C
InChIInChI=1S/C36H54O4/c1-23(2)14-13-20-34(11)28(17-15-24(3)4)22-35(21-19-26(7)8)32(40-12)29(18-16-25(5)6)31(38)36(34,33(35)39)30(37)27(9)10/h14-16,19,27-28H,13,17-18,20-22H2,1-12H3/t28-,34+,35+,36+/m0/s1
InChIKeyIMKQQDIZLPKHBK-VDEAKLPUSA-N
XLogP9.08
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.82
LogP ≤ 59.08
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,7S,8R)-4-methoxy-8-methyl-3,5,7-tris(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-1-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5R,7S,8R)-4-methoxy-8-methyl-3,5,7-tris(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-1-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione?
The IUPAC name of (1S,5R,7S,8R)-4-methoxy-8-methyl-3,5,7-tris(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-1-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione (CID 44559686) is (1S,5R,7S,8R)-4-methoxy-8-methyl-3,5,7-tris(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-1-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione.
What is the SMILES notation for (1S,5R,7S,8R)-4-methoxy-8-methyl-3,5,7-tris(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-1-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione?
The canonical SMILES for (1S,5R,7S,8R)-4-methoxy-8-methyl-3,5,7-tris(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-1-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione is COC1=C(CC=C(C)C)C(=O)[C@]2(C(=O)C(C)C)C(=O)[C@]1(CC=C(C)C)C[C@H](CC=C(C)C)[C@@]2(C)CCC=C(C)C.
What is the InChIKey of (1S,5R,7S,8R)-4-methoxy-8-methyl-3,5,7-tris(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-1-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione?
The InChIKey is IMKQQDIZLPKHBK-VDEAKLPUSA-N. The full InChI is InChI=1S/C36H54O4/c1-23(2)14-13-20-34(11)28(17-15-24(3)4)22-35(21-19-26(7)8)32(40-12)29(18-16-25(5)6)31(38)36(34,33(35)39)30(37)27(9)10/h14-16,19,27-28H,13,17-18,20-22H2,1-12H3/t28-,34+,35+,36+/m0/s1.
What are the key properties of (1S,5R,7S,8R)-4-methoxy-8-methyl-3,5,7-tris(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-1-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione?
(1S,5R,7S,8R)-4-methoxy-8-methyl-3,5,7-tris(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-1-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione has a molecular weight of 550.82 g/mol, XLogP of 9.08, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,7S,8R)-4-methoxy-8-methyl-3,5,7-tris(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-1-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione is sourced from PubChem (CID 44559686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).