3-methyl-6-[4-(1,3,4-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl)butan-2-yl]cyclohex-2-en-1-ol

C20H34O2 — CID 11551287

IUPAC3-methyl-6-[4-(1,3,4-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl)butan-2-yl]cyclohex-2-en-1-ol
SMILESCC1=CC(O)C(C(C)CCC2C(C)C3(C)CCC2(C)O3)CC1
InChIInChI=1S/C20H34O2/c1-13-6-8-16(18(21)12-13)14(2)7-9-17-15(3)19(4)10-11-20(17,5)22-19/h12,14-18,21H,6-11H2,1-5H3
InChIKeyJTUWBMRONSWGPE-UHFFFAOYSA-N
MW306.49 g/mol
LogP4.71
Rot. Bonds4

About 3-methyl-6-[4-(1,3,4-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl)butan-2-yl]cyclohex-2-en-1-ol

3-methyl-6-[4-(1,3,4-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl)butan-2-yl]cyclohex-2-en-1-ol (PubChem CID 11551287) has the molecular formula C20H34O2 and a molecular weight of 306.49 g/mol. Its IUPAC name is 3-methyl-6-[4-(1,3,4-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl)butan-2-yl]cyclohex-2-en-1-ol.

Molecular Properties

Compound Name3-methyl-6-[4-(1,3,4-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl)butan-2-yl]cyclohex-2-en-1-ol
PubChem CID11551287
Molecular FormulaC20H34O2
Molecular Weight306.49 g/mol
Exact Mass306.26
IUPAC Name3-methyl-6-[4-(1,3,4-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl)butan-2-yl]cyclohex-2-en-1-ol
SMILESCC1=CC(O)C(C(C)CCC2C(C)C3(C)CCC2(C)O3)CC1
InChIInChI=1S/C20H34O2/c1-13-6-8-16(18(21)12-13)14(2)7-9-17-15(3)19(4)10-11-20(17,5)22-19/h12,14-18,21H,6-11H2,1-5H3
InChIKeyJTUWBMRONSWGPE-UHFFFAOYSA-N
XLogP4.71
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.49
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-[4-(1,3,4-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl)butan-2-yl]cyclohex-2-en-1-ol?
The IUPAC name of 3-methyl-6-[4-(1,3,4-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl)butan-2-yl]cyclohex-2-en-1-ol (CID 11551287) is 3-methyl-6-[4-(1,3,4-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl)butan-2-yl]cyclohex-2-en-1-ol.
What is the SMILES notation for 3-methyl-6-[4-(1,3,4-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl)butan-2-yl]cyclohex-2-en-1-ol?
The canonical SMILES for 3-methyl-6-[4-(1,3,4-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl)butan-2-yl]cyclohex-2-en-1-ol is CC1=CC(O)C(C(C)CCC2C(C)C3(C)CCC2(C)O3)CC1.
What is the InChIKey of 3-methyl-6-[4-(1,3,4-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl)butan-2-yl]cyclohex-2-en-1-ol?
The InChIKey is JTUWBMRONSWGPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O2/c1-13-6-8-16(18(21)12-13)14(2)7-9-17-15(3)19(4)10-11-20(17,5)22-19/h12,14-18,21H,6-11H2,1-5H3.
What are the key properties of 3-methyl-6-[4-(1,3,4-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl)butan-2-yl]cyclohex-2-en-1-ol?
3-methyl-6-[4-(1,3,4-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl)butan-2-yl]cyclohex-2-en-1-ol has a molecular weight of 306.49 g/mol, XLogP of 4.71, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-[4-(1,3,4-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl)butan-2-yl]cyclohex-2-en-1-ol is sourced from PubChem (CID 11551287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).