(9S)-8-(4,4-dimethylpentyl)-7,9-dihydroxy-4,9-dimethoxy-8-methyl-5-(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-en-2-one

C24H40O5 — CID 90139149

IUPAC(9S)-8-(4,4-dimethylpentyl)-7,9-dihydroxy-4,9-dimethoxy-8-methyl-5-(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-en-2-one
SMILESCOC1=CC(=O)C2C(C)(CCCC(C)(C)C)C(O)CC1(CC=C(C)C)[C@@]2(O)OC
InChIInChI=1S/C24H40O5/c1-16(2)10-13-23-15-18(26)22(6,12-9-11-21(3,4)5)20(24(23,27)29-8)17(25)14-19(23)28-7/h10,14,18,20,26-27H,9,11-13,15H2,1-8H3/t18?,20?,22?,23?,24-/m0/s1
InChIKeyKECJPAJNAJPBNQ-RZOANMOCSA-N
MW408.58 g/mol
LogP4.38
Rot. Bonds7

About (9S)-8-(4,4-dimethylpentyl)-7,9-dihydroxy-4,9-dimethoxy-8-methyl-5-(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-en-2-one

(9S)-8-(4,4-dimethylpentyl)-7,9-dihydroxy-4,9-dimethoxy-8-methyl-5-(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-en-2-one (PubChem CID 90139149) has the molecular formula C24H40O5 and a molecular weight of 408.58 g/mol. Its IUPAC name is (9S)-8-(4,4-dimethylpentyl)-7,9-dihydroxy-4,9-dimethoxy-8-methyl-5-(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-en-2-one.

Molecular Properties

Compound Name(9S)-8-(4,4-dimethylpentyl)-7,9-dihydroxy-4,9-dimethoxy-8-methyl-5-(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-en-2-one
PubChem CID90139149
Molecular FormulaC24H40O5
Molecular Weight408.58 g/mol
Exact Mass408.29
IUPAC Name(9S)-8-(4,4-dimethylpentyl)-7,9-dihydroxy-4,9-dimethoxy-8-methyl-5-(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-en-2-one
SMILESCOC1=CC(=O)C2C(C)(CCCC(C)(C)C)C(O)CC1(CC=C(C)C)[C@@]2(O)OC
InChIInChI=1S/C24H40O5/c1-16(2)10-13-23-15-18(26)22(6,12-9-11-21(3,4)5)20(24(23,27)29-8)17(25)14-19(23)28-7/h10,14,18,20,26-27H,9,11-13,15H2,1-8H3/t18?,20?,22?,23?,24-/m0/s1
InChIKeyKECJPAJNAJPBNQ-RZOANMOCSA-N
XLogP4.38
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.58
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (9S)-8-(4,4-dimethylpentyl)-7,9-dihydroxy-4,9-dimethoxy-8-methyl-5-(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-en-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9S)-8-(4,4-dimethylpentyl)-7,9-dihydroxy-4,9-dimethoxy-8-methyl-5-(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-en-2-one?
The IUPAC name of (9S)-8-(4,4-dimethylpentyl)-7,9-dihydroxy-4,9-dimethoxy-8-methyl-5-(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-en-2-one (CID 90139149) is (9S)-8-(4,4-dimethylpentyl)-7,9-dihydroxy-4,9-dimethoxy-8-methyl-5-(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-en-2-one.
What is the SMILES notation for (9S)-8-(4,4-dimethylpentyl)-7,9-dihydroxy-4,9-dimethoxy-8-methyl-5-(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-en-2-one?
The canonical SMILES for (9S)-8-(4,4-dimethylpentyl)-7,9-dihydroxy-4,9-dimethoxy-8-methyl-5-(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-en-2-one is COC1=CC(=O)C2C(C)(CCCC(C)(C)C)C(O)CC1(CC=C(C)C)[C@@]2(O)OC.
What is the InChIKey of (9S)-8-(4,4-dimethylpentyl)-7,9-dihydroxy-4,9-dimethoxy-8-methyl-5-(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-en-2-one?
The InChIKey is KECJPAJNAJPBNQ-RZOANMOCSA-N. The full InChI is InChI=1S/C24H40O5/c1-16(2)10-13-23-15-18(26)22(6,12-9-11-21(3,4)5)20(24(23,27)29-8)17(25)14-19(23)28-7/h10,14,18,20,26-27H,9,11-13,15H2,1-8H3/t18?,20?,22?,23?,24-/m0/s1.
What are the key properties of (9S)-8-(4,4-dimethylpentyl)-7,9-dihydroxy-4,9-dimethoxy-8-methyl-5-(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-en-2-one?
(9S)-8-(4,4-dimethylpentyl)-7,9-dihydroxy-4,9-dimethoxy-8-methyl-5-(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-en-2-one has a molecular weight of 408.58 g/mol, XLogP of 4.38, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-8-(4,4-dimethylpentyl)-7,9-dihydroxy-4,9-dimethoxy-8-methyl-5-(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-en-2-one is sourced from PubChem (CID 90139149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).