1,7-bis(4-hydroxy-3-methoxyphenyl)-4-[(1S)-1-hydroxy-2-(4-methylphenyl)ethyl]hepta-1,6-diene-3,5-dione

C30H30O7 — CID 162928732

IUPAC1,7-bis(4-hydroxy-3-methoxyphenyl)-4-[(1S)-1-hydroxy-2-(4-methylphenyl)ethyl]hepta-1,6-diene-3,5-dione
SMILESCOc1cc(C=CC(=O)C(C(=O)C=Cc2ccc(O)c(OC)c2)[C@@H](O)Cc2ccc(C)cc2)ccc1O
InChIInChI=1S/C30H30O7/c1-19-4-6-20(7-5-19)16-27(35)30(25(33)14-10-21-8-12-23(31)28(17-21)36-2)26(34)15-11-22-9-13-24(32)29(18-22)37-3/h4-15,17-18,27,30-32,35H,16H2,1-3H3/t27-,30?/m0/s1
InChIKeyQFVCWQNGOCGQJL-CEBUJLNPSA-N
MW502.56 g/mol
LogP4.51
Rot. Bonds11

About 1,7-bis(4-hydroxy-3-methoxyphenyl)-4-[(1S)-1-hydroxy-2-(4-methylphenyl)ethyl]hepta-1,6-diene-3,5-dione

1,7-bis(4-hydroxy-3-methoxyphenyl)-4-[(1S)-1-hydroxy-2-(4-methylphenyl)ethyl]hepta-1,6-diene-3,5-dione (PubChem CID 162928732) has the molecular formula C30H30O7 and a molecular weight of 502.56 g/mol. Its IUPAC name is 1,7-bis(4-hydroxy-3-methoxyphenyl)-4-[(1S)-1-hydroxy-2-(4-methylphenyl)ethyl]hepta-1,6-diene-3,5-dione.

Molecular Properties

Compound Name1,7-bis(4-hydroxy-3-methoxyphenyl)-4-[(1S)-1-hydroxy-2-(4-methylphenyl)ethyl]hepta-1,6-diene-3,5-dione
PubChem CID162928732
Molecular FormulaC30H30O7
Molecular Weight502.56 g/mol
Exact Mass502.20
IUPAC Name1,7-bis(4-hydroxy-3-methoxyphenyl)-4-[(1S)-1-hydroxy-2-(4-methylphenyl)ethyl]hepta-1,6-diene-3,5-dione
SMILESCOc1cc(C=CC(=O)C(C(=O)C=Cc2ccc(O)c(OC)c2)[C@@H](O)Cc2ccc(C)cc2)ccc1O
InChIInChI=1S/C30H30O7/c1-19-4-6-20(7-5-19)16-27(35)30(25(33)14-10-21-8-12-23(31)28(17-21)36-2)26(34)15-11-22-9-13-24(32)29(18-22)37-3/h4-15,17-18,27,30-32,35H,16H2,1-3H3/t27-,30?/m0/s1
InChIKeyQFVCWQNGOCGQJL-CEBUJLNPSA-N
XLogP4.51
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.56
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

(4-methylphenyl)methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 2551665
ethyl 6-(4-hydroxy-3-methoxyphenyl)-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-4-oxohex-5-enoate
CID 74385235
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 969516
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;silver
CID 174575212
[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 7766420
(4-hydroxy-3-methoxyphenyl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 175420100
benzene;(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 174945129
2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]pentanedioic acid
CID 175321017
azane;(Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CID 25050146
[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-eneperoxoate
CID 155779332
2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 126506257
3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid;2-[4-(2-methylpropyl)phenyl]propanoic acid
CID 175012341

Frequently Asked Questions

What is the IUPAC name of 1,7-bis(4-hydroxy-3-methoxyphenyl)-4-[(1S)-1-hydroxy-2-(4-methylphenyl)ethyl]hepta-1,6-diene-3,5-dione?
The IUPAC name of 1,7-bis(4-hydroxy-3-methoxyphenyl)-4-[(1S)-1-hydroxy-2-(4-methylphenyl)ethyl]hepta-1,6-diene-3,5-dione (CID 162928732) is 1,7-bis(4-hydroxy-3-methoxyphenyl)-4-[(1S)-1-hydroxy-2-(4-methylphenyl)ethyl]hepta-1,6-diene-3,5-dione.
What is the SMILES notation for 1,7-bis(4-hydroxy-3-methoxyphenyl)-4-[(1S)-1-hydroxy-2-(4-methylphenyl)ethyl]hepta-1,6-diene-3,5-dione?
The canonical SMILES for 1,7-bis(4-hydroxy-3-methoxyphenyl)-4-[(1S)-1-hydroxy-2-(4-methylphenyl)ethyl]hepta-1,6-diene-3,5-dione is COc1cc(C=CC(=O)C(C(=O)C=Cc2ccc(O)c(OC)c2)[C@@H](O)Cc2ccc(C)cc2)ccc1O.
What is the InChIKey of 1,7-bis(4-hydroxy-3-methoxyphenyl)-4-[(1S)-1-hydroxy-2-(4-methylphenyl)ethyl]hepta-1,6-diene-3,5-dione?
The InChIKey is QFVCWQNGOCGQJL-CEBUJLNPSA-N. The full InChI is InChI=1S/C30H30O7/c1-19-4-6-20(7-5-19)16-27(35)30(25(33)14-10-21-8-12-23(31)28(17-21)36-2)26(34)15-11-22-9-13-24(32)29(18-22)37-3/h4-15,17-18,27,30-32,35H,16H2,1-3H3/t27-,30?/m0/s1.
What are the key properties of 1,7-bis(4-hydroxy-3-methoxyphenyl)-4-[(1S)-1-hydroxy-2-(4-methylphenyl)ethyl]hepta-1,6-diene-3,5-dione?
1,7-bis(4-hydroxy-3-methoxyphenyl)-4-[(1S)-1-hydroxy-2-(4-methylphenyl)ethyl]hepta-1,6-diene-3,5-dione has a molecular weight of 502.56 g/mol, XLogP of 4.51, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-bis(4-hydroxy-3-methoxyphenyl)-4-[(1S)-1-hydroxy-2-(4-methylphenyl)ethyl]hepta-1,6-diene-3,5-dione is sourced from PubChem (CID 162928732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).