3,8-dihydroxy-6,6,10-trimethyltricyclo[5.3.1.04,11]undec-1-ene-4-carbaldehyde

C15H22O3 — CID 163080650

IUPAC3,8-dihydroxy-6,6,10-trimethyltricyclo[5.3.1.04,11]undec-1-ene-4-carbaldehyde
SMILESCC1CC(O)C2C3C1=CC(O)C3(C=O)CC2(C)C
InChIInChI=1S/C15H22O3/c1-8-4-10(17)13-12-9(8)5-11(18)15(12,7-16)6-14(13,2)3/h5,7-8,10-13,17-18H,4,6H2,1-3H3
InChIKeyMVFWHTSNLGAMTI-UHFFFAOYSA-N
MW250.34 g/mol
LogP1.54
Rot. Bonds1

About 3,8-dihydroxy-6,6,10-trimethyltricyclo[5.3.1.04,11]undec-1-ene-4-carbaldehyde

3,8-dihydroxy-6,6,10-trimethyltricyclo[5.3.1.04,11]undec-1-ene-4-carbaldehyde (PubChem CID 163080650) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is 3,8-dihydroxy-6,6,10-trimethyltricyclo[5.3.1.04,11]undec-1-ene-4-carbaldehyde.

Molecular Properties

Compound Name3,8-dihydroxy-6,6,10-trimethyltricyclo[5.3.1.04,11]undec-1-ene-4-carbaldehyde
PubChem CID163080650
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name3,8-dihydroxy-6,6,10-trimethyltricyclo[5.3.1.04,11]undec-1-ene-4-carbaldehyde
SMILESCC1CC(O)C2C3C1=CC(O)C3(C=O)CC2(C)C
InChIInChI=1S/C15H22O3/c1-8-4-10(17)13-12-9(8)5-11(18)15(12,7-16)6-14(13,2)3/h5,7-8,10-13,17-18H,4,6H2,1-3H3
InChIKeyMVFWHTSNLGAMTI-UHFFFAOYSA-N
XLogP1.54
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,8-dihydroxy-6,6,10-trimethyltricyclo[5.3.1.04,11]undec-1-ene-4-carbaldehyde?
The IUPAC name of 3,8-dihydroxy-6,6,10-trimethyltricyclo[5.3.1.04,11]undec-1-ene-4-carbaldehyde (CID 163080650) is 3,8-dihydroxy-6,6,10-trimethyltricyclo[5.3.1.04,11]undec-1-ene-4-carbaldehyde.
What is the SMILES notation for 3,8-dihydroxy-6,6,10-trimethyltricyclo[5.3.1.04,11]undec-1-ene-4-carbaldehyde?
The canonical SMILES for 3,8-dihydroxy-6,6,10-trimethyltricyclo[5.3.1.04,11]undec-1-ene-4-carbaldehyde is CC1CC(O)C2C3C1=CC(O)C3(C=O)CC2(C)C.
What is the InChIKey of 3,8-dihydroxy-6,6,10-trimethyltricyclo[5.3.1.04,11]undec-1-ene-4-carbaldehyde?
The InChIKey is MVFWHTSNLGAMTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-8-4-10(17)13-12-9(8)5-11(18)15(12,7-16)6-14(13,2)3/h5,7-8,10-13,17-18H,4,6H2,1-3H3.
What are the key properties of 3,8-dihydroxy-6,6,10-trimethyltricyclo[5.3.1.04,11]undec-1-ene-4-carbaldehyde?
3,8-dihydroxy-6,6,10-trimethyltricyclo[5.3.1.04,11]undec-1-ene-4-carbaldehyde has a molecular weight of 250.34 g/mol, XLogP of 1.54, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-dihydroxy-6,6,10-trimethyltricyclo[5.3.1.04,11]undec-1-ene-4-carbaldehyde is sourced from PubChem (CID 163080650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).