1-(hydroxymethyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-2-ol

C12H20O3 — CID 91604062

IUPAC1-(hydroxymethyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-2-ol
SMILESCC1=CC(C)C2(CO)C(O)OCC1C2C
InChIInChI=1S/C12H20O3/c1-7-4-8(2)12(6-13)9(3)10(7)5-15-11(12)14/h4,8-11,13-14H,5-6H2,1-3H3
InChIKeyQHDQNHHMHWBOJD-UHFFFAOYSA-N
MW212.29 g/mol
LogP1.16
Rot. Bonds1

About 1-(hydroxymethyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-2-ol

1-(hydroxymethyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-2-ol (PubChem CID 91604062) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is 1-(hydroxymethyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-2-ol.

Molecular Properties

Compound Name1-(hydroxymethyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-2-ol
PubChem CID91604062
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name1-(hydroxymethyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-2-ol
SMILESCC1=CC(C)C2(CO)C(O)OCC1C2C
InChIInChI=1S/C12H20O3/c1-7-4-8(2)12(6-13)9(3)10(7)5-15-11(12)14/h4,8-11,13-14H,5-6H2,1-3H3
InChIKeyQHDQNHHMHWBOJD-UHFFFAOYSA-N
XLogP1.16
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 1-(hydroxymethyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-2-ol?
The IUPAC name of 1-(hydroxymethyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-2-ol (CID 91604062) is 1-(hydroxymethyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-2-ol.
What is the SMILES notation for 1-(hydroxymethyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-2-ol?
The canonical SMILES for 1-(hydroxymethyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-2-ol is CC1=CC(C)C2(CO)C(O)OCC1C2C.
What is the InChIKey of 1-(hydroxymethyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-2-ol?
The InChIKey is QHDQNHHMHWBOJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-7-4-8(2)12(6-13)9(3)10(7)5-15-11(12)14/h4,8-11,13-14H,5-6H2,1-3H3.
What are the key properties of 1-(hydroxymethyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-2-ol?
1-(hydroxymethyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-2-ol has a molecular weight of 212.29 g/mol, XLogP of 1.16, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(hydroxymethyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-2-ol is sourced from PubChem (CID 91604062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).