(1S,2R,5S,6S,7S)-2,6,8-trimethyltricyclo[5.3.1.01,5]undec-8-ene-6-carbaldehyde

C15H22O — CID 162906642

IUPAC(1S,2R,5S,6S,7S)-2,6,8-trimethyltricyclo[5.3.1.01,5]undec-8-ene-6-carbaldehyde
SMILESCC1=CC[C@@]23C[C@@H]1[C@](C)(C=O)[C@H]2CC[C@H]3C
InChIInChI=1S/C15H22O/c1-10-6-7-15-8-12(10)14(3,9-16)13(15)5-4-11(15)2/h6,9,11-13H,4-5,7-8H2,1-3H3/t11-,12+,13-,14+,15+/m1/s1
InChIKeyIIRSXUDXJJMDJP-SEBNEYGDSA-N
MW218.34 g/mol
LogP3.59
Rot. Bonds1

About (1S,2R,5S,6S,7S)-2,6,8-trimethyltricyclo[5.3.1.01,5]undec-8-ene-6-carbaldehyde

(1S,2R,5S,6S,7S)-2,6,8-trimethyltricyclo[5.3.1.01,5]undec-8-ene-6-carbaldehyde (PubChem CID 162906642) has the molecular formula C15H22O and a molecular weight of 218.34 g/mol. Its IUPAC name is (1S,2R,5S,6S,7S)-2,6,8-trimethyltricyclo[5.3.1.01,5]undec-8-ene-6-carbaldehyde.

Molecular Properties

Compound Name(1S,2R,5S,6S,7S)-2,6,8-trimethyltricyclo[5.3.1.01,5]undec-8-ene-6-carbaldehyde
PubChem CID162906642
Molecular FormulaC15H22O
Molecular Weight218.34 g/mol
Exact Mass218.17
IUPAC Name(1S,2R,5S,6S,7S)-2,6,8-trimethyltricyclo[5.3.1.01,5]undec-8-ene-6-carbaldehyde
SMILESCC1=CC[C@@]23C[C@@H]1[C@](C)(C=O)[C@H]2CC[C@H]3C
InChIInChI=1S/C15H22O/c1-10-6-7-15-8-12(10)14(3,9-16)13(15)5-4-11(15)2/h6,9,11-13H,4-5,7-8H2,1-3H3/t11-,12+,13-,14+,15+/m1/s1
InChIKeyIIRSXUDXJJMDJP-SEBNEYGDSA-N
XLogP3.59
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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Cedrenone
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CID 175612
Cedrenal
CID 21724006
(1R,2R,5S,7S)-2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undec-8-en-3-one
CID 21576982
(1S,2S,6R,7R)-1,2,6-trimethyltricyclo[5.3.1.02,6]undec-8-ene-8-carbaldehyde
CID 163067391
Pentalen-13-al
CID 56927808
(1S,2R,5S,7S)-2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undec-8-en-4-one
CID 12308772
(1S,2R,6R,7S)-6,7-dimethyl-10-methylidenetricyclo[5.3.1.02,6]undecane-2-carbaldehyde
CID 14632892
(4R)-4-[(1S,3aR,8aS)-3a,6-dimethyl-1-prop-1-en-2-yl-2,3,4,7,8,8a-hexahydro-1H-azulen-5-yl]pentanal
CID 53359310
2-[(1R,6R,9S)-1,5,5,8-tetramethyl-9-bicyclo[4.2.1]non-7-enyl]acetaldehyde
CID 162849516
(1S,2S,5S,8R)-2,6,8-trimethyltricyclo[6.3.0.01,5]undec-6-ene-5-carbaldehyde
CID 162974029

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S,6S,7S)-2,6,8-trimethyltricyclo[5.3.1.01,5]undec-8-ene-6-carbaldehyde?
The IUPAC name of (1S,2R,5S,6S,7S)-2,6,8-trimethyltricyclo[5.3.1.01,5]undec-8-ene-6-carbaldehyde (CID 162906642) is (1S,2R,5S,6S,7S)-2,6,8-trimethyltricyclo[5.3.1.01,5]undec-8-ene-6-carbaldehyde.
What is the SMILES notation for (1S,2R,5S,6S,7S)-2,6,8-trimethyltricyclo[5.3.1.01,5]undec-8-ene-6-carbaldehyde?
The canonical SMILES for (1S,2R,5S,6S,7S)-2,6,8-trimethyltricyclo[5.3.1.01,5]undec-8-ene-6-carbaldehyde is CC1=CC[C@@]23C[C@@H]1[C@](C)(C=O)[C@H]2CC[C@H]3C.
What is the InChIKey of (1S,2R,5S,6S,7S)-2,6,8-trimethyltricyclo[5.3.1.01,5]undec-8-ene-6-carbaldehyde?
The InChIKey is IIRSXUDXJJMDJP-SEBNEYGDSA-N. The full InChI is InChI=1S/C15H22O/c1-10-6-7-15-8-12(10)14(3,9-16)13(15)5-4-11(15)2/h6,9,11-13H,4-5,7-8H2,1-3H3/t11-,12+,13-,14+,15+/m1/s1.
What are the key properties of (1S,2R,5S,6S,7S)-2,6,8-trimethyltricyclo[5.3.1.01,5]undec-8-ene-6-carbaldehyde?
(1S,2R,5S,6S,7S)-2,6,8-trimethyltricyclo[5.3.1.01,5]undec-8-ene-6-carbaldehyde has a molecular weight of 218.34 g/mol, XLogP of 3.59, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S,6S,7S)-2,6,8-trimethyltricyclo[5.3.1.01,5]undec-8-ene-6-carbaldehyde is sourced from PubChem (CID 162906642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).