(4R,7R,8S,10R,11R)-3,8-dihydroxy-6,6,10-trimethyltricyclo[5.3.1.04,11]undec-1-ene-4-carbaldehyde

C15H22O3 — CID 139588583

IUPAC(4R,7R,8S,10R,11R)-3,8-dihydroxy-6,6,10-trimethyltricyclo[5.3.1.04,11]undec-1-ene-4-carbaldehyde
SMILESC[C@@H]1C[C@H](O)[C@@H]2[C@@H]3C1=CC(O)[C@@]3(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/t8-,10+,11?,12+,13-,15+/m1/s1
InChIKeyMVFWHTSNLGAMTI-QPZUIMDLSA-N
MW250.34 g/mol
LogP1.54
Rot. Bonds1

About (4R,7R,8S,10R,11R)-3,8-dihydroxy-6,6,10-trimethyltricyclo[5.3.1.04,11]undec-1-ene-4-carbaldehyde

(4R,7R,8S,10R,11R)-3,8-dihydroxy-6,6,10-trimethyltricyclo[5.3.1.04,11]undec-1-ene-4-carbaldehyde (PubChem CID 139588583) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (4R,7R,8S,10R,11R)-3,8-dihydroxy-6,6,10-trimethyltricyclo[5.3.1.04,11]undec-1-ene-4-carbaldehyde.

Molecular Properties

Compound Name(4R,7R,8S,10R,11R)-3,8-dihydroxy-6,6,10-trimethyltricyclo[5.3.1.04,11]undec-1-ene-4-carbaldehyde
PubChem CID139588583
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(4R,7R,8S,10R,11R)-3,8-dihydroxy-6,6,10-trimethyltricyclo[5.3.1.04,11]undec-1-ene-4-carbaldehyde
SMILESC[C@@H]1C[C@H](O)[C@@H]2[C@@H]3C1=CC(O)[C@@]3(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/t8-,10+,11?,12+,13-,15+/m1/s1
InChIKeyMVFWHTSNLGAMTI-QPZUIMDLSA-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 (4R,7R,8S,10R,11R)-3,8-dihydroxy-6,6,10-trimethyltricyclo[5.3.1.04,11]undec-1-ene-4-carbaldehyde?
The IUPAC name of (4R,7R,8S,10R,11R)-3,8-dihydroxy-6,6,10-trimethyltricyclo[5.3.1.04,11]undec-1-ene-4-carbaldehyde (CID 139588583) is (4R,7R,8S,10R,11R)-3,8-dihydroxy-6,6,10-trimethyltricyclo[5.3.1.04,11]undec-1-ene-4-carbaldehyde.
What is the SMILES notation for (4R,7R,8S,10R,11R)-3,8-dihydroxy-6,6,10-trimethyltricyclo[5.3.1.04,11]undec-1-ene-4-carbaldehyde?
The canonical SMILES for (4R,7R,8S,10R,11R)-3,8-dihydroxy-6,6,10-trimethyltricyclo[5.3.1.04,11]undec-1-ene-4-carbaldehyde is C[C@@H]1C[C@H](O)[C@@H]2[C@@H]3C1=CC(O)[C@@]3(C=O)CC2(C)C.
What is the InChIKey of (4R,7R,8S,10R,11R)-3,8-dihydroxy-6,6,10-trimethyltricyclo[5.3.1.04,11]undec-1-ene-4-carbaldehyde?
The InChIKey is MVFWHTSNLGAMTI-QPZUIMDLSA-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/t8-,10+,11?,12+,13-,15+/m1/s1.
What are the key properties of (4R,7R,8S,10R,11R)-3,8-dihydroxy-6,6,10-trimethyltricyclo[5.3.1.04,11]undec-1-ene-4-carbaldehyde?
(4R,7R,8S,10R,11R)-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 (4R,7R,8S,10R,11R)-3,8-dihydroxy-6,6,10-trimethyltricyclo[5.3.1.04,11]undec-1-ene-4-carbaldehyde is sourced from PubChem (CID 139588583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).