3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(2-hydroxy-3-methoxyphenyl)methyl]-5,5-dimethylcyclohex-2-en-1-one

C24H30O6 — CID 7072911

IUPAC3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(2-hydroxy-3-methoxyphenyl)methyl]-5,5-dimethylcyclohex-2-en-1-one
SMILESCOc1cccc(C(C2=C(O)CC(C)(C)CC2=O)C2=C(O)CC(C)(C)CC2=O)c1O
InChIInChI=1S/C24H30O6/c1-23(2)9-14(25)20(15(26)10-23)19(13-7-6-8-18(30-5)22(13)29)21-16(27)11-24(3,4)12-17(21)28/h6-8,19,25,27,29H,9-12H2,1-5H3
InChIKeyISCFEEXJBOAOBR-UHFFFAOYSA-N
MW414.50 g/mol
LogP4.89
Rot. Bonds4

About 3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(2-hydroxy-3-methoxyphenyl)methyl]-5,5-dimethylcyclohex-2-en-1-one

3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(2-hydroxy-3-methoxyphenyl)methyl]-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 7072911) has the molecular formula C24H30O6 and a molecular weight of 414.50 g/mol. Its IUPAC name is 3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(2-hydroxy-3-methoxyphenyl)methyl]-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(2-hydroxy-3-methoxyphenyl)methyl]-5,5-dimethylcyclohex-2-en-1-one
PubChem CID7072911
Molecular FormulaC24H30O6
Molecular Weight414.50 g/mol
Exact Mass414.20
IUPAC Name3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(2-hydroxy-3-methoxyphenyl)methyl]-5,5-dimethylcyclohex-2-en-1-one
SMILESCOc1cccc(C(C2=C(O)CC(C)(C)CC2=O)C2=C(O)CC(C)(C)CC2=O)c1O
InChIInChI=1S/C24H30O6/c1-23(2)9-14(25)20(15(26)10-23)19(13-7-6-8-18(30-5)22(13)29)21-16(27)11-24(3,4)12-17(21)28/h6-8,19,25,27,29H,9-12H2,1-5H3
InChIKeyISCFEEXJBOAOBR-UHFFFAOYSA-N
XLogP4.89
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(2-hydroxy-3-methoxyphenyl)methyl]-5,5-dimethylcyclohex-2-en-1-one with MolForge

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Launch Full Analysis

Related Compounds

2-[(5-bromo-2,4-dimethoxyphenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 6963603
2-[(4-ethoxy-3-methoxyphenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 1299439
2-[(2,3-dihydroxyphenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione
CID 2837915
2-[(3-fluorophenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 4639904
2-[(R)-(2,5-dimethoxyphenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione
CID 42563939
2-[(S)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(2-phenylmethoxyphenyl)methyl]-5,5-dimethylcyclohexane-1,3-dione
CID 1035443
2-[(3,5-dichloro-4-hydroxyphenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 5052450
3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(5-methylfuran-2-yl)methyl]-5,5-dimethylcyclohex-2-en-1-one
CID 4755205
2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-phenylmethyl]-5,5-dimethyl-3-oxocyclohexen-1-olate
CID 134101898
3-hydroxy-2-methoxy-5,5-dimethylcyclohex-2-en-1-one
CID 12551289
[4-[bis(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-2-ethoxyphenyl] 3-methoxybenzoate
CID 5322411
2-[(S)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(2-methoxynaphthalen-1-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione
CID 124544746

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(2-hydroxy-3-methoxyphenyl)methyl]-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(2-hydroxy-3-methoxyphenyl)methyl]-5,5-dimethylcyclohex-2-en-1-one (CID 7072911) is 3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(2-hydroxy-3-methoxyphenyl)methyl]-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(2-hydroxy-3-methoxyphenyl)methyl]-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(2-hydroxy-3-methoxyphenyl)methyl]-5,5-dimethylcyclohex-2-en-1-one is COc1cccc(C(C2=C(O)CC(C)(C)CC2=O)C2=C(O)CC(C)(C)CC2=O)c1O.
What is the InChIKey of 3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(2-hydroxy-3-methoxyphenyl)methyl]-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is ISCFEEXJBOAOBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O6/c1-23(2)9-14(25)20(15(26)10-23)19(13-7-6-8-18(30-5)22(13)29)21-16(27)11-24(3,4)12-17(21)28/h6-8,19,25,27,29H,9-12H2,1-5H3.
What are the key properties of 3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(2-hydroxy-3-methoxyphenyl)methyl]-5,5-dimethylcyclohex-2-en-1-one?
3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(2-hydroxy-3-methoxyphenyl)methyl]-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 414.50 g/mol, XLogP of 4.89, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(2-hydroxy-3-methoxyphenyl)methyl]-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 7072911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).