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

C25H34O5 — CID 11315966

IUPAC(3S,4R,5R)-5-[(3E)-4,8-dimethylnona-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)CCC=C(C)C)[C@@H]2C)c(O)c1
InChIInChI=1S/C25H34O5/c1-16(2)9-7-10-17(3)11-8-14-25(5)18(4)22(24(28)30-25)23(27)20-13-12-19(29-6)15-21(20)26/h9,11-13,15,18,22,26H,7-8,10,14H2,1-6H3/b17-11+/t18-,22+,25-/m1/s1
InChIKeyKIPSERMYRVHHGN-RYEZDNFWSA-N
MW414.54 g/mol
LogP5.62
Rot. Bonds9

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

(3S,4R,5R)-5-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-(2-hydroxy-4-methoxybenzoyl)-4,5-dimethyloxolan-2-one (PubChem CID 11315966) has the molecular formula C25H34O5 and a molecular weight of 414.54 g/mol. Its IUPAC name is (3S,4R,5R)-5-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-(2-hydroxy-4-methoxybenzoyl)-4,5-dimethyloxolan-2-one.

Molecular Properties

Compound Name(3S,4R,5R)-5-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-(2-hydroxy-4-methoxybenzoyl)-4,5-dimethyloxolan-2-one
PubChem CID11315966
Molecular FormulaC25H34O5
Molecular Weight414.54 g/mol
Exact Mass414.24
IUPAC Name(3S,4R,5R)-5-[(3E)-4,8-dimethylnona-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)CCC=C(C)C)[C@@H]2C)c(O)c1
InChIInChI=1S/C25H34O5/c1-16(2)9-7-10-17(3)11-8-14-25(5)18(4)22(24(28)30-25)23(27)20-13-12-19(29-6)15-21(20)26/h9,11-13,15,18,22,26H,7-8,10,14H2,1-6H3/b17-11+/t18-,22+,25-/m1/s1
InChIKeyKIPSERMYRVHHGN-RYEZDNFWSA-N
XLogP5.62
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.54
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Genistein
CID 5280961
Octabenzone
CID 15797
2-Hydroxy-4-methoxybenzophenone
CID 4632
Zeranol
CID 2999413
Formononetin
CID 5280378
Daidzein
CID 5281708
Mycophenolic Acid
CID 446541
Zearalenone
CID 5281576
Usnic Acid
CID 5646
Paeonol
CID 11092
Biochanin A
CID 5280373
2,2'-Dihydroxy-4-methoxybenzophenone
CID 8569

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-5-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-(2-hydroxy-4-methoxybenzoyl)-4,5-dimethyloxolan-2-one?
The IUPAC name of (3S,4R,5R)-5-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-(2-hydroxy-4-methoxybenzoyl)-4,5-dimethyloxolan-2-one (CID 11315966) is (3S,4R,5R)-5-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-(2-hydroxy-4-methoxybenzoyl)-4,5-dimethyloxolan-2-one.
What is the SMILES notation for (3S,4R,5R)-5-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-(2-hydroxy-4-methoxybenzoyl)-4,5-dimethyloxolan-2-one?
The canonical SMILES for (3S,4R,5R)-5-[(3E)-4,8-dimethylnona-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)CCC=C(C)C)[C@@H]2C)c(O)c1.
What is the InChIKey of (3S,4R,5R)-5-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-(2-hydroxy-4-methoxybenzoyl)-4,5-dimethyloxolan-2-one?
The InChIKey is KIPSERMYRVHHGN-RYEZDNFWSA-N. The full InChI is InChI=1S/C25H34O5/c1-16(2)9-7-10-17(3)11-8-14-25(5)18(4)22(24(28)30-25)23(27)20-13-12-19(29-6)15-21(20)26/h9,11-13,15,18,22,26H,7-8,10,14H2,1-6H3/b17-11+/t18-,22+,25-/m1/s1.
What are the key properties of (3S,4R,5R)-5-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-(2-hydroxy-4-methoxybenzoyl)-4,5-dimethyloxolan-2-one?
(3S,4R,5R)-5-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-(2-hydroxy-4-methoxybenzoyl)-4,5-dimethyloxolan-2-one has a molecular weight of 414.54 g/mol, XLogP of 5.62, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-5-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-(2-hydroxy-4-methoxybenzoyl)-4,5-dimethyloxolan-2-one is sourced from PubChem (CID 11315966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).