[4-[bis(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-2-ethoxyphenyl] 3-methoxybenzoate

C33H38O8 — CID 5322411

IUPAC[4-[bis(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-2-ethoxyphenyl] 3-methoxybenzoate
SMILESCCOc1cc(C(C2=C(O)CC(C)(C)CC2=O)C2=C(O)CC(C)(C)CC2=O)ccc1OC(=O)c1cccc(OC)c1
InChIInChI=1S/C33H38O8/c1-7-40-27-14-19(11-12-26(27)41-31(38)20-9-8-10-21(13-20)39-6)28(29-22(34)15-32(2,3)16-23(29)35)30-24(36)17-33(4,5)18-25(30)37/h8-14,28,34,36H,7,15-18H2,1-6H3
InChIKeyMKMDHEHRNYIKBC-UHFFFAOYSA-N
MW562.66 g/mol
LogP6.80
Rot. Bonds8

About [4-[bis(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-2-ethoxyphenyl] 3-methoxybenzoate

[4-[bis(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-2-ethoxyphenyl] 3-methoxybenzoate (PubChem CID 5322411) has the molecular formula C33H38O8 and a molecular weight of 562.66 g/mol. Its IUPAC name is [4-[bis(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-2-ethoxyphenyl] 3-methoxybenzoate.

Molecular Properties

Compound Name[4-[bis(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-2-ethoxyphenyl] 3-methoxybenzoate
PubChem CID5322411
Molecular FormulaC33H38O8
Molecular Weight562.66 g/mol
Exact Mass562.26
IUPAC Name[4-[bis(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-2-ethoxyphenyl] 3-methoxybenzoate
SMILESCCOc1cc(C(C2=C(O)CC(C)(C)CC2=O)C2=C(O)CC(C)(C)CC2=O)ccc1OC(=O)c1cccc(OC)c1
InChIInChI=1S/C33H38O8/c1-7-40-27-14-19(11-12-26(27)41-31(38)20-9-8-10-21(13-20)39-6)28(29-22(34)15-32(2,3)16-23(29)35)30-24(36)17-33(4,5)18-25(30)37/h8-14,28,34,36H,7,15-18H2,1-6H3
InChIKeyMKMDHEHRNYIKBC-UHFFFAOYSA-N
XLogP6.80
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.66
LogP ≤ 56.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [4-[bis(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-2-ethoxyphenyl] 3-methoxybenzoate with MolForge

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Related Compounds

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-ethoxyphenyl) 3-methoxybenzoate
CID 19184767
3-hydroxy-2-[1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]-5,5-dimethylcyclohex-2-en-1-one
CID 54771427
[2-ethoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenyl] 4-methoxybenzoate
CID 4502336
(4-acetyl-2-methoxyphenyl) 3-methoxybenzoate
CID 8868766
2-[(R)-(2,5-dimethoxyphenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione
CID 42563939
[4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-ethoxyphenyl] 3-nitrobenzoate
CID 2921851
[2-(2-oxopropoxy)phenyl] 3-methoxybenzoate
CID 51055617
[2-ethoxy-4-[[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3-methoxybenzoate
CID 4993000
[2-ethoxy-4-[[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3-methoxybenzoate
CID 4207172
(4-cyano-2-ethoxyphenyl) 3,5-dimethoxybenzoate
CID 8799982
(3-methoxycarbonylphenyl) 3-ethoxybenzoate
CID 4981603

Frequently Asked Questions

What is the IUPAC name of [4-[bis(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-2-ethoxyphenyl] 3-methoxybenzoate?
The IUPAC name of [4-[bis(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-2-ethoxyphenyl] 3-methoxybenzoate (CID 5322411) is [4-[bis(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-2-ethoxyphenyl] 3-methoxybenzoate.
What is the SMILES notation for [4-[bis(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-2-ethoxyphenyl] 3-methoxybenzoate?
The canonical SMILES for [4-[bis(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-2-ethoxyphenyl] 3-methoxybenzoate is CCOc1cc(C(C2=C(O)CC(C)(C)CC2=O)C2=C(O)CC(C)(C)CC2=O)ccc1OC(=O)c1cccc(OC)c1.
What is the InChIKey of [4-[bis(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-2-ethoxyphenyl] 3-methoxybenzoate?
The InChIKey is MKMDHEHRNYIKBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38O8/c1-7-40-27-14-19(11-12-26(27)41-31(38)20-9-8-10-21(13-20)39-6)28(29-22(34)15-32(2,3)16-23(29)35)30-24(36)17-33(4,5)18-25(30)37/h8-14,28,34,36H,7,15-18H2,1-6H3.
What are the key properties of [4-[bis(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-2-ethoxyphenyl] 3-methoxybenzoate?
[4-[bis(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-2-ethoxyphenyl] 3-methoxybenzoate has a molecular weight of 562.66 g/mol, XLogP of 6.80, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[bis(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-2-ethoxyphenyl] 3-methoxybenzoate is sourced from PubChem (CID 5322411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).