[5-(3,4-dimethoxy-5-methylphenyl)-2-methoxy-3,4,6-trimethylcyclohexyl]methyl formate

C21H32O5 — CID 123967052

IUPAC[5-(3,4-dimethoxy-5-methylphenyl)-2-methoxy-3,4,6-trimethylcyclohexyl]methyl formate
SMILESCOc1cc(C2C(C)C(C)C(OC)C(COC=O)C2C)cc(C)c1OC
InChIInChI=1S/C21H32O5/c1-12-8-16(9-18(23-5)20(12)24-6)19-13(2)14(3)21(25-7)17(15(19)4)10-26-11-22/h8-9,11,13-15,17,19,21H,10H2,1-7H3
InChIKeyWVWXWMZHVXMYRT-UHFFFAOYSA-N
MW364.48 g/mol
LogP3.82
Rot. Bonds7

About [5-(3,4-dimethoxy-5-methylphenyl)-2-methoxy-3,4,6-trimethylcyclohexyl]methyl formate

[5-(3,4-dimethoxy-5-methylphenyl)-2-methoxy-3,4,6-trimethylcyclohexyl]methyl formate (PubChem CID 123967052) has the molecular formula C21H32O5 and a molecular weight of 364.48 g/mol. Its IUPAC name is [5-(3,4-dimethoxy-5-methylphenyl)-2-methoxy-3,4,6-trimethylcyclohexyl]methyl formate.

Molecular Properties

Compound Name[5-(3,4-dimethoxy-5-methylphenyl)-2-methoxy-3,4,6-trimethylcyclohexyl]methyl formate
PubChem CID123967052
Molecular FormulaC21H32O5
Molecular Weight364.48 g/mol
Exact Mass364.22
IUPAC Name[5-(3,4-dimethoxy-5-methylphenyl)-2-methoxy-3,4,6-trimethylcyclohexyl]methyl formate
SMILESCOc1cc(C2C(C)C(C)C(OC)C(COC=O)C2C)cc(C)c1OC
InChIInChI=1S/C21H32O5/c1-12-8-16(9-18(23-5)20(12)24-6)19-13(2)14(3)21(25-7)17(15(19)4)10-26-11-22/h8-9,11,13-15,17,19,21H,10H2,1-7H3
InChIKeyWVWXWMZHVXMYRT-UHFFFAOYSA-N
XLogP3.82
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.48
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S,4R,5R)-2-(3,4-dimethoxy-5-methylphenyl)-3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolane
CID 86576126
2-[3-(3,4,5-trimethoxyphenyl)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid
CID 66899180
1,2,3-trimethoxy-5-[(1R,3R)-2-methoxy-3-(3,4,5-trimethoxyphenyl)cyclopentyl]benzene
CID 15004762
(2E)-2-[(3,4,5-trimethoxyphenyl)methylidene]cyclopropane-1-carbaldehyde
CID 50905644
ethane;3,4,5-trimethoxybenzaldehyde
CID 143400832
dimethyl (1S,2S,3R,4R)-3,4-bis(3,4,5-trimethoxyphenyl)cyclobutane-1,2-dicarboxylate
CID 122215201
N-ethyl-3,4-dimethoxy-5-methylbenzamide
CID 70790731
methane;1,2,3,4-tetramethoxy-5-methylbenzene
CID 157228165
(4-methoxy-3,5-dimethylphenyl)-methyliodanium
CID 22251529
2-(3,4-dimethoxy-5-methylphenyl)acetic acid
CID 70527445
5-tert-butyl-1,2-dimethoxy-3-methylbenzene;ethane
CID 143060734
4-[(1R,2R,3S,4S)-2-(3,4-dimethoxyphenyl)-3,4-dimethylcyclobutyl]-1,2-dimethoxybenzene
CID 16756782

Frequently Asked Questions

What is the IUPAC name of [5-(3,4-dimethoxy-5-methylphenyl)-2-methoxy-3,4,6-trimethylcyclohexyl]methyl formate?
The IUPAC name of [5-(3,4-dimethoxy-5-methylphenyl)-2-methoxy-3,4,6-trimethylcyclohexyl]methyl formate (CID 123967052) is [5-(3,4-dimethoxy-5-methylphenyl)-2-methoxy-3,4,6-trimethylcyclohexyl]methyl formate.
What is the SMILES notation for [5-(3,4-dimethoxy-5-methylphenyl)-2-methoxy-3,4,6-trimethylcyclohexyl]methyl formate?
The canonical SMILES for [5-(3,4-dimethoxy-5-methylphenyl)-2-methoxy-3,4,6-trimethylcyclohexyl]methyl formate is COc1cc(C2C(C)C(C)C(OC)C(COC=O)C2C)cc(C)c1OC.
What is the InChIKey of [5-(3,4-dimethoxy-5-methylphenyl)-2-methoxy-3,4,6-trimethylcyclohexyl]methyl formate?
The InChIKey is WVWXWMZHVXMYRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O5/c1-12-8-16(9-18(23-5)20(12)24-6)19-13(2)14(3)21(25-7)17(15(19)4)10-26-11-22/h8-9,11,13-15,17,19,21H,10H2,1-7H3.
What are the key properties of [5-(3,4-dimethoxy-5-methylphenyl)-2-methoxy-3,4,6-trimethylcyclohexyl]methyl formate?
[5-(3,4-dimethoxy-5-methylphenyl)-2-methoxy-3,4,6-trimethylcyclohexyl]methyl formate has a molecular weight of 364.48 g/mol, XLogP of 3.82, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3,4-dimethoxy-5-methylphenyl)-2-methoxy-3,4,6-trimethylcyclohexyl]methyl formate is sourced from PubChem (CID 123967052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).