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

C31H45ClO4 — CID 135029754

About (1S,5R,7S,8R)-3-chloro-4-methoxy-8-methyl-5,7-bis(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)-3-chloro-4-methoxy-8-methyl-5,7-bis(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-1-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione (PubChem CID 135029754) has the molecular formula C31H45ClO4 and a molecular weight of 517.15 g/mol. Its IUPAC name is (1S,5R,7S,8R)-3-chloro-4-methoxy-8-methyl-5,7-bis(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)-3-chloro-4-methoxy-8-methyl-5,7-bis(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-1-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione
• PubChem CID: 135029754
• Molecular Formula: C31H45ClO4
• Molecular Weight: 517.15 g/mol
• Exact Mass: 516.30
• IUPAC Name: (1S,5R,7S,8R)-3-chloro-4-methoxy-8-methyl-5,7-bis(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-1-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione
• SMILES: COC1=C(Cl)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
• InChI: InChI=1S/C31H45ClO4/c1-19(2)12-11-16-29(9)23(14-13-20(3)4)18-30(17-15-21(5)6)27(36-10)24(32)26(34)31(29,28(30)35)25(33)22(7)8/h12-13,15,22-23H,11,14,16-18H2,1-10H3/t23-,29+,30+,31-/m0/s1
• InChIKey: PAMUYXPSUNSTFM-OVUMWGARSA-N
• XLogP: 7.92
• TPSA: 60.44 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.15
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,5R,7S,8R)-3-chloro-4-methoxy-8-methyl-5,7-bis(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)-3-chloro-4-methoxy-8-methyl-5,7-bis(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-1-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione (CID 135029754) is (1S,5R,7S,8R)-3-chloro-4-methoxy-8-methyl-5,7-bis(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)-3-chloro-4-methoxy-8-methyl-5,7-bis(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)-3-chloro-4-methoxy-8-methyl-5,7-bis(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(Cl)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)-3-chloro-4-methoxy-8-methyl-5,7-bis(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 PAMUYXPSUNSTFM-OVUMWGARSA-N. The full InChI is InChI=1S/C31H45ClO4/c1-19(2)12-11-16-29(9)23(14-13-20(3)4)18-30(17-15-21(5)6)27(36-10)24(32)26(34)31(29,28(30)35)25(33)22(7)8/h12-13,15,22-23H,11,14,16-18H2,1-10H3/t23-,29+,30+,31-/m0/s1.

What are the key properties of (1S,5R,7S,8R)-3-chloro-4-methoxy-8-methyl-5,7-bis(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)-3-chloro-4-methoxy-8-methyl-5,7-bis(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 517.15 g/mol, XLogP of 7.92, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5R,7S,8R)-3-chloro-4-methoxy-8-methyl-5,7-bis(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 135029754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).