(1S,2S,5S,8R)-2,6,8-trimethyltricyclo[6.3.0.01,5]undec-6-ene-5-carbaldehyde

C15H22O — CID 162974029

IUPAC(1S,2S,5S,8R)-2,6,8-trimethyltricyclo[6.3.0.01,5]undec-6-ene-5-carbaldehyde
SMILESCC1=C[C@@]2(C)CCC[C@]23[C@@H](C)CC[C@]13C=O
InChIInChI=1S/C15H22O/c1-11-5-8-14(10-16)12(2)9-13(3)6-4-7-15(11,13)14/h9-11H,4-8H2,1-3H3/t11-,13+,14-,15-/m0/s1
InChIKeyPRHPVXRYTAFWOZ-ATGSNQNLSA-N
MW218.34 g/mol
LogP3.74
Rot. Bonds1

About (1S,2S,5S,8R)-2,6,8-trimethyltricyclo[6.3.0.01,5]undec-6-ene-5-carbaldehyde

(1S,2S,5S,8R)-2,6,8-trimethyltricyclo[6.3.0.01,5]undec-6-ene-5-carbaldehyde (PubChem CID 162974029) has the molecular formula C15H22O and a molecular weight of 218.34 g/mol. Its IUPAC name is (1S,2S,5S,8R)-2,6,8-trimethyltricyclo[6.3.0.01,5]undec-6-ene-5-carbaldehyde.

Molecular Properties

Compound Name(1S,2S,5S,8R)-2,6,8-trimethyltricyclo[6.3.0.01,5]undec-6-ene-5-carbaldehyde
PubChem CID162974029
Molecular FormulaC15H22O
Molecular Weight218.34 g/mol
Exact Mass218.17
IUPAC Name(1S,2S,5S,8R)-2,6,8-trimethyltricyclo[6.3.0.01,5]undec-6-ene-5-carbaldehyde
SMILESCC1=C[C@@]2(C)CCC[C@]23[C@@H](C)CC[C@]13C=O
InChIInChI=1S/C15H22O/c1-11-5-8-14(10-16)12(2)9-13(3)6-4-7-15(11,13)14/h9-11H,4-8H2,1-3H3/t11-,13+,14-,15-/m0/s1
InChIKeyPRHPVXRYTAFWOZ-ATGSNQNLSA-N
XLogP3.74
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 ≤ 53.74
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'}

Analyze (1S,2S,5S,8R)-2,6,8-trimethyltricyclo[6.3.0.01,5]undec-6-ene-5-carbaldehyde with MolForge

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Related Compounds

3-Propylbicyclo(2.2.1)hept-5-ene-2-carbaldehyde
CID 161993
3-Cyclopentene-1-butanal, alpha,2,2,3-tetramethyl-
CID 6455034
3-Cyclopentene-1-butanal, alpha,2,2,3-tetramethyl-gamma-methylene-
CID 21467047
(1R,3S,6S,7R,9Z,11R)-3,10-dimethyl-14-methylidene-6-propan-2-yltricyclo[9.3.0.03,7]tetradec-9-en-4-one
CID 155561752
1H-Indenecarboxaldehyde, 2,3,3a,4,5,6-hexahydro-1,3,3-trimethyl-
CID 175612
Cedrenal
CID 21724006
(+)-Arnicenone
CID 42608193
(1R,2R,5S,8S,9R)-2,3,5,9-tetramethyltricyclo[6.3.0.01,5]undec-3-en-6-one
CID 14313783
(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
Pulicaral
CID 189696
(1R,2R,5S,8S)-2,5,6,8-tetramethyltricyclo[6.3.0.01,5]undec-6-en-4-one
CID 11413319

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5S,8R)-2,6,8-trimethyltricyclo[6.3.0.01,5]undec-6-ene-5-carbaldehyde?
The IUPAC name of (1S,2S,5S,8R)-2,6,8-trimethyltricyclo[6.3.0.01,5]undec-6-ene-5-carbaldehyde (CID 162974029) is (1S,2S,5S,8R)-2,6,8-trimethyltricyclo[6.3.0.01,5]undec-6-ene-5-carbaldehyde.
What is the SMILES notation for (1S,2S,5S,8R)-2,6,8-trimethyltricyclo[6.3.0.01,5]undec-6-ene-5-carbaldehyde?
The canonical SMILES for (1S,2S,5S,8R)-2,6,8-trimethyltricyclo[6.3.0.01,5]undec-6-ene-5-carbaldehyde is CC1=C[C@@]2(C)CCC[C@]23[C@@H](C)CC[C@]13C=O.
What is the InChIKey of (1S,2S,5S,8R)-2,6,8-trimethyltricyclo[6.3.0.01,5]undec-6-ene-5-carbaldehyde?
The InChIKey is PRHPVXRYTAFWOZ-ATGSNQNLSA-N. The full InChI is InChI=1S/C15H22O/c1-11-5-8-14(10-16)12(2)9-13(3)6-4-7-15(11,13)14/h9-11H,4-8H2,1-3H3/t11-,13+,14-,15-/m0/s1.
What are the key properties of (1S,2S,5S,8R)-2,6,8-trimethyltricyclo[6.3.0.01,5]undec-6-ene-5-carbaldehyde?
(1S,2S,5S,8R)-2,6,8-trimethyltricyclo[6.3.0.01,5]undec-6-ene-5-carbaldehyde has a molecular weight of 218.34 g/mol, XLogP of 3.74, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5S,8R)-2,6,8-trimethyltricyclo[6.3.0.01,5]undec-6-ene-5-carbaldehyde is sourced from PubChem (CID 162974029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).