1-[3-(hydroxymethyl)-2-(3-hydroxypropyl)-4-methyl-3-[4-methyl-6-(2,5,6,6-tetramethylcyclohex-2-en-1-yl)hexa-3,5-dienyl]-7-oxabicyclo[2.2.1]heptan-1-yl]ethanone

C30H48O4 — CID 162999355

IUPAC1-[3-(hydroxymethyl)-2-(3-hydroxypropyl)-4-methyl-3-[4-methyl-6-(2,5,6,6-tetramethylcyclohex-2-en-1-yl)hexa-3,5-dienyl]-7-oxabicyclo[2.2.1]heptan-1-yl]ethanone
SMILESCC(=O)C12CCC(C)(O1)C(CO)(CCC=C(C)C=CC1C(C)=CCC(C)C1(C)C)C2CCCO
InChIInChI=1S/C30H48O4/c1-21(12-15-25-22(2)13-14-23(3)27(25,5)6)10-8-16-29(20-32)26(11-9-19-31)30(24(4)33)18-17-28(29,7)34-30/h10,12-13,15,23,25-26,31-32H,8-9,11,14,16-20H2,1-7H3
InChIKeyCZZPFMHMACJQSY-UHFFFAOYSA-N
MW472.71 g/mol
LogP6.18
Rot. Bonds10

About 1-[3-(hydroxymethyl)-2-(3-hydroxypropyl)-4-methyl-3-[4-methyl-6-(2,5,6,6-tetramethylcyclohex-2-en-1-yl)hexa-3,5-dienyl]-7-oxabicyclo[2.2.1]heptan-1-yl]ethanone

1-[3-(hydroxymethyl)-2-(3-hydroxypropyl)-4-methyl-3-[4-methyl-6-(2,5,6,6-tetramethylcyclohex-2-en-1-yl)hexa-3,5-dienyl]-7-oxabicyclo[2.2.1]heptan-1-yl]ethanone (PubChem CID 162999355) has the molecular formula C30H48O4 and a molecular weight of 472.71 g/mol. Its IUPAC name is 1-[3-(hydroxymethyl)-2-(3-hydroxypropyl)-4-methyl-3-[4-methyl-6-(2,5,6,6-tetramethylcyclohex-2-en-1-yl)hexa-3,5-dienyl]-7-oxabicyclo[2.2.1]heptan-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-(hydroxymethyl)-2-(3-hydroxypropyl)-4-methyl-3-[4-methyl-6-(2,5,6,6-tetramethylcyclohex-2-en-1-yl)hexa-3,5-dienyl]-7-oxabicyclo[2.2.1]heptan-1-yl]ethanone
PubChem CID162999355
Molecular FormulaC30H48O4
Molecular Weight472.71 g/mol
Exact Mass472.36
IUPAC Name1-[3-(hydroxymethyl)-2-(3-hydroxypropyl)-4-methyl-3-[4-methyl-6-(2,5,6,6-tetramethylcyclohex-2-en-1-yl)hexa-3,5-dienyl]-7-oxabicyclo[2.2.1]heptan-1-yl]ethanone
SMILESCC(=O)C12CCC(C)(O1)C(CO)(CCC=C(C)C=CC1C(C)=CCC(C)C1(C)C)C2CCCO
InChIInChI=1S/C30H48O4/c1-21(12-15-25-22(2)13-14-23(3)27(25,5)6)10-8-16-29(20-32)26(11-9-19-31)30(24(4)33)18-17-28(29,7)34-30/h10,12-13,15,23,25-26,31-32H,8-9,11,14,16-20H2,1-7H3
InChIKeyCZZPFMHMACJQSY-UHFFFAOYSA-N
XLogP6.18
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.71
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[3-(hydroxymethyl)-2-(3-hydroxypropyl)-4-methyl-3-[4-methyl-6-(2,5,6,6-tetramethylcyclohex-2-en-1-yl)hexa-3,5-dienyl]-7-oxabicyclo[2.2.1]heptan-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-(hydroxymethyl)-2-(3-hydroxypropyl)-4-methyl-3-[4-methyl-6-(2,5,6,6-tetramethylcyclohex-2-en-1-yl)hexa-3,5-dienyl]-7-oxabicyclo[2.2.1]heptan-1-yl]ethanone?
The IUPAC name of 1-[3-(hydroxymethyl)-2-(3-hydroxypropyl)-4-methyl-3-[4-methyl-6-(2,5,6,6-tetramethylcyclohex-2-en-1-yl)hexa-3,5-dienyl]-7-oxabicyclo[2.2.1]heptan-1-yl]ethanone (CID 162999355) is 1-[3-(hydroxymethyl)-2-(3-hydroxypropyl)-4-methyl-3-[4-methyl-6-(2,5,6,6-tetramethylcyclohex-2-en-1-yl)hexa-3,5-dienyl]-7-oxabicyclo[2.2.1]heptan-1-yl]ethanone.
What is the SMILES notation for 1-[3-(hydroxymethyl)-2-(3-hydroxypropyl)-4-methyl-3-[4-methyl-6-(2,5,6,6-tetramethylcyclohex-2-en-1-yl)hexa-3,5-dienyl]-7-oxabicyclo[2.2.1]heptan-1-yl]ethanone?
The canonical SMILES for 1-[3-(hydroxymethyl)-2-(3-hydroxypropyl)-4-methyl-3-[4-methyl-6-(2,5,6,6-tetramethylcyclohex-2-en-1-yl)hexa-3,5-dienyl]-7-oxabicyclo[2.2.1]heptan-1-yl]ethanone is CC(=O)C12CCC(C)(O1)C(CO)(CCC=C(C)C=CC1C(C)=CCC(C)C1(C)C)C2CCCO.
What is the InChIKey of 1-[3-(hydroxymethyl)-2-(3-hydroxypropyl)-4-methyl-3-[4-methyl-6-(2,5,6,6-tetramethylcyclohex-2-en-1-yl)hexa-3,5-dienyl]-7-oxabicyclo[2.2.1]heptan-1-yl]ethanone?
The InChIKey is CZZPFMHMACJQSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48O4/c1-21(12-15-25-22(2)13-14-23(3)27(25,5)6)10-8-16-29(20-32)26(11-9-19-31)30(24(4)33)18-17-28(29,7)34-30/h10,12-13,15,23,25-26,31-32H,8-9,11,14,16-20H2,1-7H3.
What are the key properties of 1-[3-(hydroxymethyl)-2-(3-hydroxypropyl)-4-methyl-3-[4-methyl-6-(2,5,6,6-tetramethylcyclohex-2-en-1-yl)hexa-3,5-dienyl]-7-oxabicyclo[2.2.1]heptan-1-yl]ethanone?
1-[3-(hydroxymethyl)-2-(3-hydroxypropyl)-4-methyl-3-[4-methyl-6-(2,5,6,6-tetramethylcyclohex-2-en-1-yl)hexa-3,5-dienyl]-7-oxabicyclo[2.2.1]heptan-1-yl]ethanone has a molecular weight of 472.71 g/mol, XLogP of 6.18, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(hydroxymethyl)-2-(3-hydroxypropyl)-4-methyl-3-[4-methyl-6-(2,5,6,6-tetramethylcyclohex-2-en-1-yl)hexa-3,5-dienyl]-7-oxabicyclo[2.2.1]heptan-1-yl]ethanone is sourced from PubChem (CID 162999355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).