2-[(3S,4R,5R,6S,7E,9E,11E)-4,6-dimethoxy-3,5,11-trimethyltrideca-7,9,11-trienyl]-8-hydroxy-5,7-dimethoxy-3-methylchromen-4-one

C30H42O7 — CID 92966532

IUPAC2-[(3S,4R,5R,6S,7E,9E,11E)-4,6-dimethoxy-3,5,11-trimethyltrideca-7,9,11-trienyl]-8-hydroxy-5,7-dimethoxy-3-methylchromen-4-one
SMILESC/C=C(C)/C=C/C=C/[C@H](OC)[C@H](C)[C@H](OC)[C@@H](C)CCc1oc2c(O)c(OC)cc(OC)c2c(=O)c1C
InChIInChI=1S/C30H42O7/c1-10-18(2)13-11-12-14-22(33-6)21(5)29(36-9)19(3)15-16-23-20(4)27(31)26-24(34-7)17-25(35-8)28(32)30(26)37-23/h10-14,17,19,21-22,29,32H,15-16H2,1-9H3/b13-11+,14-12+,18-10+/t19-,21-,22-,29+/m0/s1
InChIKeyUZHDGDDPOPDJGM-SKOWDJPNSA-N
MW514.66 g/mol
LogP6.14
Rot. Bonds13

About 2-[(3S,4R,5R,6S,7E,9E,11E)-4,6-dimethoxy-3,5,11-trimethyltrideca-7,9,11-trienyl]-8-hydroxy-5,7-dimethoxy-3-methylchromen-4-one

2-[(3S,4R,5R,6S,7E,9E,11E)-4,6-dimethoxy-3,5,11-trimethyltrideca-7,9,11-trienyl]-8-hydroxy-5,7-dimethoxy-3-methylchromen-4-one (PubChem CID 92966532) has the molecular formula C30H42O7 and a molecular weight of 514.66 g/mol. Its IUPAC name is 2-[(3S,4R,5R,6S,7E,9E,11E)-4,6-dimethoxy-3,5,11-trimethyltrideca-7,9,11-trienyl]-8-hydroxy-5,7-dimethoxy-3-methylchromen-4-one.

Molecular Properties

Compound Name2-[(3S,4R,5R,6S,7E,9E,11E)-4,6-dimethoxy-3,5,11-trimethyltrideca-7,9,11-trienyl]-8-hydroxy-5,7-dimethoxy-3-methylchromen-4-one
PubChem CID92966532
Molecular FormulaC30H42O7
Molecular Weight514.66 g/mol
Exact Mass514.29
IUPAC Name2-[(3S,4R,5R,6S,7E,9E,11E)-4,6-dimethoxy-3,5,11-trimethyltrideca-7,9,11-trienyl]-8-hydroxy-5,7-dimethoxy-3-methylchromen-4-one
SMILESC/C=C(C)/C=C/C=C/[C@H](OC)[C@H](C)[C@H](OC)[C@@H](C)CCc1oc2c(O)c(OC)cc(OC)c2c(=O)c1C
InChIInChI=1S/C30H42O7/c1-10-18(2)13-11-12-14-22(33-6)21(5)29(36-9)19(3)15-16-23-20(4)27(31)26-24(34-7)17-25(35-8)28(32)30(26)37-23/h10-14,17,19,21-22,29,32H,15-16H2,1-9H3/b13-11+,14-12+,18-10+/t19-,21-,22-,29+/m0/s1
InChIKeyUZHDGDDPOPDJGM-SKOWDJPNSA-N
XLogP6.14
TPSA87.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.66
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 2-[(3S,4R,5R,6S,7E,9E,11E)-4,6-dimethoxy-3,5,11-trimethyltrideca-7,9,11-trienyl]-8-hydroxy-5,7-dimethoxy-3-methylchromen-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R,5R,6S,7E,9E,11E)-4,6-dimethoxy-3,5,11-trimethyltrideca-7,9,11-trienyl]-8-hydroxy-5,7-dimethoxy-3-methylchromen-4-one?
The IUPAC name of 2-[(3S,4R,5R,6S,7E,9E,11E)-4,6-dimethoxy-3,5,11-trimethyltrideca-7,9,11-trienyl]-8-hydroxy-5,7-dimethoxy-3-methylchromen-4-one (CID 92966532) is 2-[(3S,4R,5R,6S,7E,9E,11E)-4,6-dimethoxy-3,5,11-trimethyltrideca-7,9,11-trienyl]-8-hydroxy-5,7-dimethoxy-3-methylchromen-4-one.
What is the SMILES notation for 2-[(3S,4R,5R,6S,7E,9E,11E)-4,6-dimethoxy-3,5,11-trimethyltrideca-7,9,11-trienyl]-8-hydroxy-5,7-dimethoxy-3-methylchromen-4-one?
The canonical SMILES for 2-[(3S,4R,5R,6S,7E,9E,11E)-4,6-dimethoxy-3,5,11-trimethyltrideca-7,9,11-trienyl]-8-hydroxy-5,7-dimethoxy-3-methylchromen-4-one is C/C=C(C)/C=C/C=C/[C@H](OC)[C@H](C)[C@H](OC)[C@@H](C)CCc1oc2c(O)c(OC)cc(OC)c2c(=O)c1C.
What is the InChIKey of 2-[(3S,4R,5R,6S,7E,9E,11E)-4,6-dimethoxy-3,5,11-trimethyltrideca-7,9,11-trienyl]-8-hydroxy-5,7-dimethoxy-3-methylchromen-4-one?
The InChIKey is UZHDGDDPOPDJGM-SKOWDJPNSA-N. The full InChI is InChI=1S/C30H42O7/c1-10-18(2)13-11-12-14-22(33-6)21(5)29(36-9)19(3)15-16-23-20(4)27(31)26-24(34-7)17-25(35-8)28(32)30(26)37-23/h10-14,17,19,21-22,29,32H,15-16H2,1-9H3/b13-11+,14-12+,18-10+/t19-,21-,22-,29+/m0/s1.
What are the key properties of 2-[(3S,4R,5R,6S,7E,9E,11E)-4,6-dimethoxy-3,5,11-trimethyltrideca-7,9,11-trienyl]-8-hydroxy-5,7-dimethoxy-3-methylchromen-4-one?
2-[(3S,4R,5R,6S,7E,9E,11E)-4,6-dimethoxy-3,5,11-trimethyltrideca-7,9,11-trienyl]-8-hydroxy-5,7-dimethoxy-3-methylchromen-4-one has a molecular weight of 514.66 g/mol, XLogP of 6.14, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4R,5R,6S,7E,9E,11E)-4,6-dimethoxy-3,5,11-trimethyltrideca-7,9,11-trienyl]-8-hydroxy-5,7-dimethoxy-3-methylchromen-4-one is sourced from PubChem (CID 92966532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).