(6,6-dihydroxy-4-methoxycyclohexa-2,4-dien-1-yl)-phenylmethanone;2-[hydroxy(phenyl)methylidene]-5-methoxy-5-methylcyclohex-3-en-1-one

C29H30O7 — CID 66608147

IUPAC(6,6-dihydroxy-4-methoxycyclohexa-2,4-dien-1-yl)-phenylmethanone;2-[hydroxy(phenyl)methylidene]-5-methoxy-5-methylcyclohex-3-en-1-one
SMILESCOC1(C)C=CC(=C(O)c2ccccc2)C(=O)C1.COC1=CC(O)(O)C(C(=O)c2ccccc2)C=C1
InChIInChI=1S/C15H16O3.C14H14O4/c1-15(18-2)9-8-12(13(16)10-15)14(17)11-6-4-3-5-7-11;1-18-11-7-8-12(14(16,17)9-11)13(15)10-5-3-2-4-6-10/h3-9,17H,10H2,1-2H3;2-9,12,16-17H,1H3
InChIKeyMYDTWHHJDDBBFN-UHFFFAOYSA-N
MW490.55 g/mol
LogP4.16
Rot. Bonds5

About (6,6-dihydroxy-4-methoxycyclohexa-2,4-dien-1-yl)-phenylmethanone;2-[hydroxy(phenyl)methylidene]-5-methoxy-5-methylcyclohex-3-en-1-one

(6,6-dihydroxy-4-methoxycyclohexa-2,4-dien-1-yl)-phenylmethanone;2-[hydroxy(phenyl)methylidene]-5-methoxy-5-methylcyclohex-3-en-1-one (PubChem CID 66608147) has the molecular formula C29H30O7 and a molecular weight of 490.55 g/mol. Its IUPAC name is (6,6-dihydroxy-4-methoxycyclohexa-2,4-dien-1-yl)-phenylmethanone;2-[hydroxy(phenyl)methylidene]-5-methoxy-5-methylcyclohex-3-en-1-one.

Molecular Properties

Compound Name(6,6-dihydroxy-4-methoxycyclohexa-2,4-dien-1-yl)-phenylmethanone;2-[hydroxy(phenyl)methylidene]-5-methoxy-5-methylcyclohex-3-en-1-one
PubChem CID66608147
Molecular FormulaC29H30O7
Molecular Weight490.55 g/mol
Exact Mass490.20
IUPAC Name(6,6-dihydroxy-4-methoxycyclohexa-2,4-dien-1-yl)-phenylmethanone;2-[hydroxy(phenyl)methylidene]-5-methoxy-5-methylcyclohex-3-en-1-one
SMILESCOC1(C)C=CC(=C(O)c2ccccc2)C(=O)C1.COC1=CC(O)(O)C(C(=O)c2ccccc2)C=C1
InChIInChI=1S/C15H16O3.C14H14O4/c1-15(18-2)9-8-12(13(16)10-15)14(17)11-6-4-3-5-7-11;1-18-11-7-8-12(14(16,17)9-11)13(15)10-5-3-2-4-6-10/h3-9,17H,10H2,1-2H3;2-9,12,16-17H,1H3
InChIKeyMYDTWHHJDDBBFN-UHFFFAOYSA-N
XLogP4.16
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.55
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (6,6-dihydroxy-4-methoxycyclohexa-2,4-dien-1-yl)-phenylmethanone;2-[hydroxy(phenyl)methylidene]-5-methoxy-5-methylcyclohex-3-en-1-one with MolForge

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Related Compounds

Mls002638215
CID 223673
3-Benzoyl-6-phenyl-pyran-2,4-dione
CID 221786
3-benzoyl-4-hydroxy-6-phenyl-2H-pyran-2-one
CID 135447422
Strepantibin A
CID 139053061
Strepantibin C
CID 145720922
Ferric benzoylacetonate
CID 136661096
2-[1-Hydroxy-2-(3-methylphenyl)-2-oxo-1-phenylethyl]cyclohexan-1-one
CID 302295
5-Hydroxy-1,5-diphenylhexane-1,3-dione
CID 241655
2-(1-Hydroxy-2-oxo-1,2-diphenylethyl)cyclohexanone
CID 302294
[3-(1-Hydroxy-3,4-dioxonaphthalen-2-yl)-2-methylpropyl] benzoate
CID 11450946
4-(2,8-Dioxo-4-phenyl-1-oxaspiro[4.5]deca-3,6,9-trien-3-yl)benzoic acid
CID 118723722
1-Propanone, 3-methoxy-1,3-diphenyl-
CID 10037292

Frequently Asked Questions

What is the IUPAC name of (6,6-dihydroxy-4-methoxycyclohexa-2,4-dien-1-yl)-phenylmethanone;2-[hydroxy(phenyl)methylidene]-5-methoxy-5-methylcyclohex-3-en-1-one?
The IUPAC name of (6,6-dihydroxy-4-methoxycyclohexa-2,4-dien-1-yl)-phenylmethanone;2-[hydroxy(phenyl)methylidene]-5-methoxy-5-methylcyclohex-3-en-1-one (CID 66608147) is (6,6-dihydroxy-4-methoxycyclohexa-2,4-dien-1-yl)-phenylmethanone;2-[hydroxy(phenyl)methylidene]-5-methoxy-5-methylcyclohex-3-en-1-one.
What is the SMILES notation for (6,6-dihydroxy-4-methoxycyclohexa-2,4-dien-1-yl)-phenylmethanone;2-[hydroxy(phenyl)methylidene]-5-methoxy-5-methylcyclohex-3-en-1-one?
The canonical SMILES for (6,6-dihydroxy-4-methoxycyclohexa-2,4-dien-1-yl)-phenylmethanone;2-[hydroxy(phenyl)methylidene]-5-methoxy-5-methylcyclohex-3-en-1-one is COC1(C)C=CC(=C(O)c2ccccc2)C(=O)C1.COC1=CC(O)(O)C(C(=O)c2ccccc2)C=C1.
What is the InChIKey of (6,6-dihydroxy-4-methoxycyclohexa-2,4-dien-1-yl)-phenylmethanone;2-[hydroxy(phenyl)methylidene]-5-methoxy-5-methylcyclohex-3-en-1-one?
The InChIKey is MYDTWHHJDDBBFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O3.C14H14O4/c1-15(18-2)9-8-12(13(16)10-15)14(17)11-6-4-3-5-7-11;1-18-11-7-8-12(14(16,17)9-11)13(15)10-5-3-2-4-6-10/h3-9,17H,10H2,1-2H3;2-9,12,16-17H,1H3.
What are the key properties of (6,6-dihydroxy-4-methoxycyclohexa-2,4-dien-1-yl)-phenylmethanone;2-[hydroxy(phenyl)methylidene]-5-methoxy-5-methylcyclohex-3-en-1-one?
(6,6-dihydroxy-4-methoxycyclohexa-2,4-dien-1-yl)-phenylmethanone;2-[hydroxy(phenyl)methylidene]-5-methoxy-5-methylcyclohex-3-en-1-one has a molecular weight of 490.55 g/mol, XLogP of 4.16, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6,6-dihydroxy-4-methoxycyclohexa-2,4-dien-1-yl)-phenylmethanone;2-[hydroxy(phenyl)methylidene]-5-methoxy-5-methylcyclohex-3-en-1-one is sourced from PubChem (CID 66608147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).