7-(cyclohexylmethoxy)-5-hydroxy-3-(3-methylbut-2-enyl)-2-(3,4,5-trimethoxyphenyl)chromen-4-one

C30H36O7 — CID 25115657

IUPAC7-(cyclohexylmethoxy)-5-hydroxy-3-(3-methylbut-2-enyl)-2-(3,4,5-trimethoxyphenyl)chromen-4-one
SMILESCOc1cc(-c2oc3cc(OCC4CCCCC4)cc(O)c3c(=O)c2CC=C(C)C)cc(OC)c1OC
InChIInChI=1S/C30H36O7/c1-18(2)11-12-22-28(32)27-23(31)15-21(36-17-19-9-7-6-8-10-19)16-24(27)37-29(22)20-13-25(33-3)30(35-5)26(14-20)34-4/h11,13-16,19,31H,6-10,12,17H2,1-5H3
InChIKeyFCQUNQAYIBUNOS-UHFFFAOYSA-N
MW508.61 g/mol
LogP6.66
Rot. Bonds9

About 7-(cyclohexylmethoxy)-5-hydroxy-3-(3-methylbut-2-enyl)-2-(3,4,5-trimethoxyphenyl)chromen-4-one

7-(cyclohexylmethoxy)-5-hydroxy-3-(3-methylbut-2-enyl)-2-(3,4,5-trimethoxyphenyl)chromen-4-one (PubChem CID 25115657) has the molecular formula C30H36O7 and a molecular weight of 508.61 g/mol. Its IUPAC name is 7-(cyclohexylmethoxy)-5-hydroxy-3-(3-methylbut-2-enyl)-2-(3,4,5-trimethoxyphenyl)chromen-4-one.

Molecular Properties

Compound Name7-(cyclohexylmethoxy)-5-hydroxy-3-(3-methylbut-2-enyl)-2-(3,4,5-trimethoxyphenyl)chromen-4-one
PubChem CID25115657
Molecular FormulaC30H36O7
Molecular Weight508.61 g/mol
Exact Mass508.25
IUPAC Name7-(cyclohexylmethoxy)-5-hydroxy-3-(3-methylbut-2-enyl)-2-(3,4,5-trimethoxyphenyl)chromen-4-one
SMILESCOc1cc(-c2oc3cc(OCC4CCCCC4)cc(O)c3c(=O)c2CC=C(C)C)cc(OC)c1OC
InChIInChI=1S/C30H36O7/c1-18(2)11-12-22-28(32)27-23(31)15-21(36-17-19-9-7-6-8-10-19)16-24(27)37-29(22)20-13-25(33-3)30(35-5)26(14-20)34-4/h11,13-16,19,31H,6-10,12,17H2,1-5H3
InChIKeyFCQUNQAYIBUNOS-UHFFFAOYSA-N
XLogP6.66
TPSA87.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.61
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5,7-dihydroxy-2-(4-hydroxy-2-methoxyphenyl)-3-(3-methylbut-2-enyl)chromen-4-one
CID 162859073
2-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-3-methoxy-7-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]chromen-4-one
CID 162816986
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-enyl)chromen-4-one
CID 91374192
5,7-dihydroxy-8-(3-methylbut-2-enyl)-2-(3,4,5-trimethoxyphenyl)chromen-4-one
CID 44562556
3,5-dihydroxy-2-(3-hydroxy-4,5-dimethoxyphenyl)-7-methoxychromen-4-one
CID 12532439
2-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-3-methoxychromen-4-one
CID 5315127
2-(4,5-dihydroxy-2-methoxyphenyl)-5,7-dihydroxy-3,6-bis(3-methylbut-2-enyl)chromen-4-one
CID 162944028
5-hydroxy-3-methoxy-7-phenylmethoxy-2-[3,4,5-tris(phenylmethoxy)phenyl]chromen-4-one
CID 142688399
2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-3-[(2E)-5-methylhexa-2,4-dienyl]chromen-4-one
CID 25116816
3,5-dihydroxy-2-(4-methoxyphenyl)-7-(3-methylbut-2-enoxy)chromen-4-one
CID 102132811
5-hydroxy-3-(hydroxymethyl)-2-[3-hydroxy-5-(3-methylbut-2-enyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 75971677
2-(3,4-dimethoxyphenyl)-5-hydroxy-3,7-dimethoxychromen-4-one;methoxymethane
CID 68984342

Frequently Asked Questions

What is the IUPAC name of 7-(cyclohexylmethoxy)-5-hydroxy-3-(3-methylbut-2-enyl)-2-(3,4,5-trimethoxyphenyl)chromen-4-one?
The IUPAC name of 7-(cyclohexylmethoxy)-5-hydroxy-3-(3-methylbut-2-enyl)-2-(3,4,5-trimethoxyphenyl)chromen-4-one (CID 25115657) is 7-(cyclohexylmethoxy)-5-hydroxy-3-(3-methylbut-2-enyl)-2-(3,4,5-trimethoxyphenyl)chromen-4-one.
What is the SMILES notation for 7-(cyclohexylmethoxy)-5-hydroxy-3-(3-methylbut-2-enyl)-2-(3,4,5-trimethoxyphenyl)chromen-4-one?
The canonical SMILES for 7-(cyclohexylmethoxy)-5-hydroxy-3-(3-methylbut-2-enyl)-2-(3,4,5-trimethoxyphenyl)chromen-4-one is COc1cc(-c2oc3cc(OCC4CCCCC4)cc(O)c3c(=O)c2CC=C(C)C)cc(OC)c1OC.
What is the InChIKey of 7-(cyclohexylmethoxy)-5-hydroxy-3-(3-methylbut-2-enyl)-2-(3,4,5-trimethoxyphenyl)chromen-4-one?
The InChIKey is FCQUNQAYIBUNOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36O7/c1-18(2)11-12-22-28(32)27-23(31)15-21(36-17-19-9-7-6-8-10-19)16-24(27)37-29(22)20-13-25(33-3)30(35-5)26(14-20)34-4/h11,13-16,19,31H,6-10,12,17H2,1-5H3.
What are the key properties of 7-(cyclohexylmethoxy)-5-hydroxy-3-(3-methylbut-2-enyl)-2-(3,4,5-trimethoxyphenyl)chromen-4-one?
7-(cyclohexylmethoxy)-5-hydroxy-3-(3-methylbut-2-enyl)-2-(3,4,5-trimethoxyphenyl)chromen-4-one has a molecular weight of 508.61 g/mol, XLogP of 6.66, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(cyclohexylmethoxy)-5-hydroxy-3-(3-methylbut-2-enyl)-2-(3,4,5-trimethoxyphenyl)chromen-4-one is sourced from PubChem (CID 25115657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).