6-hydroxy-8-methyl-3-[2-(2,2,6-trimethylcyclohexyl)ethyl]-2,5-dihydro-1-benzoxepine-9-carbaldehyde

C23H32O3 — CID 23633296

IUPAC6-hydroxy-8-methyl-3-[2-(2,2,6-trimethylcyclohexyl)ethyl]-2,5-dihydro-1-benzoxepine-9-carbaldehyde
SMILESCc1cc(O)c2c(c1C=O)OCC(CCC1C(C)CCCC1(C)C)=CC2
InChIInChI=1S/C23H32O3/c1-15-6-5-11-23(3,4)20(15)10-8-17-7-9-18-21(25)12-16(2)19(13-24)22(18)26-14-17/h7,12-13,15,20,25H,5-6,8-11,14H2,1-4H3
InChIKeyWMYGPGWEPCFRQM-UHFFFAOYSA-N
MW356.51 g/mol
LogP5.62
Rot. Bonds4

About 6-hydroxy-8-methyl-3-[2-(2,2,6-trimethylcyclohexyl)ethyl]-2,5-dihydro-1-benzoxepine-9-carbaldehyde

6-hydroxy-8-methyl-3-[2-(2,2,6-trimethylcyclohexyl)ethyl]-2,5-dihydro-1-benzoxepine-9-carbaldehyde (PubChem CID 23633296) has the molecular formula C23H32O3 and a molecular weight of 356.51 g/mol. Its IUPAC name is 6-hydroxy-8-methyl-3-[2-(2,2,6-trimethylcyclohexyl)ethyl]-2,5-dihydro-1-benzoxepine-9-carbaldehyde.

Molecular Properties

Compound Name6-hydroxy-8-methyl-3-[2-(2,2,6-trimethylcyclohexyl)ethyl]-2,5-dihydro-1-benzoxepine-9-carbaldehyde
PubChem CID23633296
Molecular FormulaC23H32O3
Molecular Weight356.51 g/mol
Exact Mass356.24
IUPAC Name6-hydroxy-8-methyl-3-[2-(2,2,6-trimethylcyclohexyl)ethyl]-2,5-dihydro-1-benzoxepine-9-carbaldehyde
SMILESCc1cc(O)c2c(c1C=O)OCC(CCC1C(C)CCCC1(C)C)=CC2
InChIInChI=1S/C23H32O3/c1-15-6-5-11-23(3,4)20(15)10-8-17-7-9-18-21(25)12-16(2)19(13-24)22(18)26-14-17/h7,12-13,15,20,25H,5-6,8-11,14H2,1-4H3
InChIKeyWMYGPGWEPCFRQM-UHFFFAOYSA-N
XLogP5.62
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.51
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-hydroxy-8-methyl-3-[2-(2,2,6-trimethylcyclohexyl)ethyl]-2,5-dihydro-1-benzoxepine-9-carbaldehyde with MolForge

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Related Compounds

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CID 15797
delta9-Tetrahydrocannabinolic acid
CID 98523
Physcion
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Sulochrin
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Lecanoric Acid
CID 99613
Evernic Acid
CID 10829
MS 3 (enzyme inhibitor)
CID 100450
Diffractaic Acid
CID 94870
Rubrofusarin
CID 72537
Damnacanthal
CID 2948
Benzoic acid, 2-hydroxy-4-methoxy-6-methyl-, ethyl ester
CID 80201

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-8-methyl-3-[2-(2,2,6-trimethylcyclohexyl)ethyl]-2,5-dihydro-1-benzoxepine-9-carbaldehyde?
The IUPAC name of 6-hydroxy-8-methyl-3-[2-(2,2,6-trimethylcyclohexyl)ethyl]-2,5-dihydro-1-benzoxepine-9-carbaldehyde (CID 23633296) is 6-hydroxy-8-methyl-3-[2-(2,2,6-trimethylcyclohexyl)ethyl]-2,5-dihydro-1-benzoxepine-9-carbaldehyde.
What is the SMILES notation for 6-hydroxy-8-methyl-3-[2-(2,2,6-trimethylcyclohexyl)ethyl]-2,5-dihydro-1-benzoxepine-9-carbaldehyde?
The canonical SMILES for 6-hydroxy-8-methyl-3-[2-(2,2,6-trimethylcyclohexyl)ethyl]-2,5-dihydro-1-benzoxepine-9-carbaldehyde is Cc1cc(O)c2c(c1C=O)OCC(CCC1C(C)CCCC1(C)C)=CC2.
What is the InChIKey of 6-hydroxy-8-methyl-3-[2-(2,2,6-trimethylcyclohexyl)ethyl]-2,5-dihydro-1-benzoxepine-9-carbaldehyde?
The InChIKey is WMYGPGWEPCFRQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32O3/c1-15-6-5-11-23(3,4)20(15)10-8-17-7-9-18-21(25)12-16(2)19(13-24)22(18)26-14-17/h7,12-13,15,20,25H,5-6,8-11,14H2,1-4H3.
What are the key properties of 6-hydroxy-8-methyl-3-[2-(2,2,6-trimethylcyclohexyl)ethyl]-2,5-dihydro-1-benzoxepine-9-carbaldehyde?
6-hydroxy-8-methyl-3-[2-(2,2,6-trimethylcyclohexyl)ethyl]-2,5-dihydro-1-benzoxepine-9-carbaldehyde has a molecular weight of 356.51 g/mol, XLogP of 5.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-8-methyl-3-[2-(2,2,6-trimethylcyclohexyl)ethyl]-2,5-dihydro-1-benzoxepine-9-carbaldehyde is sourced from PubChem (CID 23633296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).