(3R,4S,5R)-5-[(E)-4,8-dimethyl-6-oxonon-4-enyl]-3-(2-hydroxy-4-methoxybenzoyl)-4,5-dimethyloxolan-2-one

C25H34O6 — CID 101026971

IUPAC(3R,4S,5R)-5-[(E)-4,8-dimethyl-6-oxonon-4-enyl]-3-(2-hydroxy-4-methoxybenzoyl)-4,5-dimethyloxolan-2-one
SMILESCOc1ccc(C(=O)[C@@H]2C(=O)O[C@](C)(CCC/C(C)=C/C(=O)CC(C)C)[C@H]2C)c(O)c1
InChIInChI=1S/C25H34O6/c1-15(2)12-18(26)13-16(3)8-7-11-25(5)17(4)22(24(29)31-25)23(28)20-10-9-19(30-6)14-21(20)27/h9-10,13-15,17,22,27H,7-8,11-12H2,1-6H3/b16-13+/t17-,22+,25+/m0/s1
InChIKeyRCBZGJUPMKCDAF-AKBGXECLSA-N
MW430.54 g/mol
LogP4.88
Rot. Bonds10

About (3R,4S,5R)-5-[(E)-4,8-dimethyl-6-oxonon-4-enyl]-3-(2-hydroxy-4-methoxybenzoyl)-4,5-dimethyloxolan-2-one

(3R,4S,5R)-5-[(E)-4,8-dimethyl-6-oxonon-4-enyl]-3-(2-hydroxy-4-methoxybenzoyl)-4,5-dimethyloxolan-2-one (PubChem CID 101026971) has the molecular formula C25H34O6 and a molecular weight of 430.54 g/mol. Its IUPAC name is (3R,4S,5R)-5-[(E)-4,8-dimethyl-6-oxonon-4-enyl]-3-(2-hydroxy-4-methoxybenzoyl)-4,5-dimethyloxolan-2-one.

Molecular Properties

Compound Name(3R,4S,5R)-5-[(E)-4,8-dimethyl-6-oxonon-4-enyl]-3-(2-hydroxy-4-methoxybenzoyl)-4,5-dimethyloxolan-2-one
PubChem CID101026971
Molecular FormulaC25H34O6
Molecular Weight430.54 g/mol
Exact Mass430.24
IUPAC Name(3R,4S,5R)-5-[(E)-4,8-dimethyl-6-oxonon-4-enyl]-3-(2-hydroxy-4-methoxybenzoyl)-4,5-dimethyloxolan-2-one
SMILESCOc1ccc(C(=O)[C@@H]2C(=O)O[C@](C)(CCC/C(C)=C/C(=O)CC(C)C)[C@H]2C)c(O)c1
InChIInChI=1S/C25H34O6/c1-15(2)12-18(26)13-16(3)8-7-11-25(5)17(4)22(24(29)31-25)23(28)20-10-9-19(30-6)14-21(20)27/h9-10,13-15,17,22,27H,7-8,11-12H2,1-6H3/b16-13+/t17-,22+,25+/m0/s1
InChIKeyRCBZGJUPMKCDAF-AKBGXECLSA-N
XLogP4.88
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.54
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 73214397
(3R,4S,5R)-3-(2,4-dihydroxybenzoyl)-5-(4,8-dimethylnona-3,7-dienyl)-4,5-dimethyloxolan-2-one
CID 162990352
(3S,4R,5R)-3-(2,4-dihydroxybenzoyl)-4,5-dimethyl-5-[(E)-4-methyl-5-(4-methylfuran-2-yl)pent-3-enyl]oxolan-2-one
CID 10645355
2-hydroxy-4-methoxy-N-(1-methylcyclobutyl)benzamide
CID 113346628
2-hydroxy-4-methoxy-N-(3-methylcyclobutyl)benzamide
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CID 43019441
2-hydroxy-N-(2-hydroxy-4-methylpentyl)-4-methoxybenzamide
CID 103819096
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CID 65313814
2-hydroxy-4-methoxy-N-(2,2,3,3-tetramethylcyclopropyl)benzamide
CID 79351166
(5-ethyl-2-methylmorpholin-4-yl)-(2-hydroxy-4-methoxyphenyl)methanone
CID 60717314
N-[1-(aminomethyl)-4-methylcyclohexyl]-2-hydroxy-4-methoxybenzamide
CID 63767056
[2-(6-methylheptan-2-ylamino)-2-oxoethyl] 2-hydroxy-4-methoxybenzoate
CID 18201495

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R)-5-[(E)-4,8-dimethyl-6-oxonon-4-enyl]-3-(2-hydroxy-4-methoxybenzoyl)-4,5-dimethyloxolan-2-one?
The IUPAC name of (3R,4S,5R)-5-[(E)-4,8-dimethyl-6-oxonon-4-enyl]-3-(2-hydroxy-4-methoxybenzoyl)-4,5-dimethyloxolan-2-one (CID 101026971) is (3R,4S,5R)-5-[(E)-4,8-dimethyl-6-oxonon-4-enyl]-3-(2-hydroxy-4-methoxybenzoyl)-4,5-dimethyloxolan-2-one.
What is the SMILES notation for (3R,4S,5R)-5-[(E)-4,8-dimethyl-6-oxonon-4-enyl]-3-(2-hydroxy-4-methoxybenzoyl)-4,5-dimethyloxolan-2-one?
The canonical SMILES for (3R,4S,5R)-5-[(E)-4,8-dimethyl-6-oxonon-4-enyl]-3-(2-hydroxy-4-methoxybenzoyl)-4,5-dimethyloxolan-2-one is COc1ccc(C(=O)[C@@H]2C(=O)O[C@](C)(CCC/C(C)=C/C(=O)CC(C)C)[C@H]2C)c(O)c1.
What is the InChIKey of (3R,4S,5R)-5-[(E)-4,8-dimethyl-6-oxonon-4-enyl]-3-(2-hydroxy-4-methoxybenzoyl)-4,5-dimethyloxolan-2-one?
The InChIKey is RCBZGJUPMKCDAF-AKBGXECLSA-N. The full InChI is InChI=1S/C25H34O6/c1-15(2)12-18(26)13-16(3)8-7-11-25(5)17(4)22(24(29)31-25)23(28)20-10-9-19(30-6)14-21(20)27/h9-10,13-15,17,22,27H,7-8,11-12H2,1-6H3/b16-13+/t17-,22+,25+/m0/s1.
What are the key properties of (3R,4S,5R)-5-[(E)-4,8-dimethyl-6-oxonon-4-enyl]-3-(2-hydroxy-4-methoxybenzoyl)-4,5-dimethyloxolan-2-one?
(3R,4S,5R)-5-[(E)-4,8-dimethyl-6-oxonon-4-enyl]-3-(2-hydroxy-4-methoxybenzoyl)-4,5-dimethyloxolan-2-one has a molecular weight of 430.54 g/mol, XLogP of 4.88, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R)-5-[(E)-4,8-dimethyl-6-oxonon-4-enyl]-3-(2-hydroxy-4-methoxybenzoyl)-4,5-dimethyloxolan-2-one is sourced from PubChem (CID 101026971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).