(3S,4R,5S)-5-[(3E)-4,8-dimethyl-6-oxonona-3,7-dienyl]-3-(2-hydroxy-4-methoxybenzoyl)-4,5-dimethyloxolan-2-one

C25H32O6 — CID 10574554

IUPAC(3S,4R,5S)-5-[(3E)-4,8-dimethyl-6-oxonona-3,7-dienyl]-3-(2-hydroxy-4-methoxybenzoyl)-4,5-dimethyloxolan-2-one
SMILESCOc1ccc(C(=O)[C@H]2C(=O)O[C@@](C)(CC/C=C(\C)CC(=O)C=C(C)C)[C@@H]2C)c(O)c1
InChIInChI=1S/C25H32O6/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/h8-10,12,14,17,22,27H,7,11,13H2,1-6H3/b16-8+/t17-,22+,25+/m1/s1
InChIKeyJCHUJOKQEYMWGU-OAXWNTOFSA-N
MW428.53 g/mol
LogP4.80
Rot. Bonds9

About (3S,4R,5S)-5-[(3E)-4,8-dimethyl-6-oxonona-3,7-dienyl]-3-(2-hydroxy-4-methoxybenzoyl)-4,5-dimethyloxolan-2-one

(3S,4R,5S)-5-[(3E)-4,8-dimethyl-6-oxonona-3,7-dienyl]-3-(2-hydroxy-4-methoxybenzoyl)-4,5-dimethyloxolan-2-one (PubChem CID 10574554) has the molecular formula C25H32O6 and a molecular weight of 428.53 g/mol. Its IUPAC name is (3S,4R,5S)-5-[(3E)-4,8-dimethyl-6-oxonona-3,7-dienyl]-3-(2-hydroxy-4-methoxybenzoyl)-4,5-dimethyloxolan-2-one.

Molecular Properties

Compound Name(3S,4R,5S)-5-[(3E)-4,8-dimethyl-6-oxonona-3,7-dienyl]-3-(2-hydroxy-4-methoxybenzoyl)-4,5-dimethyloxolan-2-one
PubChem CID10574554
Molecular FormulaC25H32O6
Molecular Weight428.53 g/mol
Exact Mass428.22
IUPAC Name(3S,4R,5S)-5-[(3E)-4,8-dimethyl-6-oxonona-3,7-dienyl]-3-(2-hydroxy-4-methoxybenzoyl)-4,5-dimethyloxolan-2-one
SMILESCOc1ccc(C(=O)[C@H]2C(=O)O[C@@](C)(CC/C=C(\C)CC(=O)C=C(C)C)[C@@H]2C)c(O)c1
InChIInChI=1S/C25H32O6/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/h8-10,12,14,17,22,27H,7,11,13H2,1-6H3/b16-8+/t17-,22+,25+/m1/s1
InChIKeyJCHUJOKQEYMWGU-OAXWNTOFSA-N
XLogP4.80
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,5S)-5-[(3E)-4,8-dimethyl-6-oxonona-3,7-dienyl]-3-(2-hydroxy-4-methoxybenzoyl)-4,5-dimethyloxolan-2-one?
The IUPAC name of (3S,4R,5S)-5-[(3E)-4,8-dimethyl-6-oxonona-3,7-dienyl]-3-(2-hydroxy-4-methoxybenzoyl)-4,5-dimethyloxolan-2-one (CID 10574554) is (3S,4R,5S)-5-[(3E)-4,8-dimethyl-6-oxonona-3,7-dienyl]-3-(2-hydroxy-4-methoxybenzoyl)-4,5-dimethyloxolan-2-one.
What is the SMILES notation for (3S,4R,5S)-5-[(3E)-4,8-dimethyl-6-oxonona-3,7-dienyl]-3-(2-hydroxy-4-methoxybenzoyl)-4,5-dimethyloxolan-2-one?
The canonical SMILES for (3S,4R,5S)-5-[(3E)-4,8-dimethyl-6-oxonona-3,7-dienyl]-3-(2-hydroxy-4-methoxybenzoyl)-4,5-dimethyloxolan-2-one is COc1ccc(C(=O)[C@H]2C(=O)O[C@@](C)(CC/C=C(\C)CC(=O)C=C(C)C)[C@@H]2C)c(O)c1.
What is the InChIKey of (3S,4R,5S)-5-[(3E)-4,8-dimethyl-6-oxonona-3,7-dienyl]-3-(2-hydroxy-4-methoxybenzoyl)-4,5-dimethyloxolan-2-one?
The InChIKey is JCHUJOKQEYMWGU-OAXWNTOFSA-N. The full InChI is InChI=1S/C25H32O6/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/h8-10,12,14,17,22,27H,7,11,13H2,1-6H3/b16-8+/t17-,22+,25+/m1/s1.
What are the key properties of (3S,4R,5S)-5-[(3E)-4,8-dimethyl-6-oxonona-3,7-dienyl]-3-(2-hydroxy-4-methoxybenzoyl)-4,5-dimethyloxolan-2-one?
(3S,4R,5S)-5-[(3E)-4,8-dimethyl-6-oxonona-3,7-dienyl]-3-(2-hydroxy-4-methoxybenzoyl)-4,5-dimethyloxolan-2-one has a molecular weight of 428.53 g/mol, XLogP of 4.80, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5S)-5-[(3E)-4,8-dimethyl-6-oxonona-3,7-dienyl]-3-(2-hydroxy-4-methoxybenzoyl)-4,5-dimethyloxolan-2-one is sourced from PubChem (CID 10574554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).