(1R,2S,3aS,4R,6aS)-1,3a,4,6a-tetramethyl-1,2,3,4,5,6-hexahydropentalene-2-carbaldehyde

C13H22O — CID 12037157

IUPAC(1R,2S,3aS,4R,6aS)-1,3a,4,6a-tetramethyl-1,2,3,4,5,6-hexahydropentalene-2-carbaldehyde
SMILESC[C@@H]1CC[C@@]2(C)[C@H](C)[C@@H](C=O)C[C@@]12C
InChIInChI=1S/C13H22O/c1-9-5-6-12(3)10(2)11(8-14)7-13(9,12)4/h8-11H,5-7H2,1-4H3/t9-,10-,11-,12+,13+/m1/s1
InChIKeyJXCGPUXDVXPEJM-KVSVUVNWSA-N
MW194.32 g/mol
LogP3.28
Rot. Bonds1

About (1R,2S,3aS,4R,6aS)-1,3a,4,6a-tetramethyl-1,2,3,4,5,6-hexahydropentalene-2-carbaldehyde

(1R,2S,3aS,4R,6aS)-1,3a,4,6a-tetramethyl-1,2,3,4,5,6-hexahydropentalene-2-carbaldehyde (PubChem CID 12037157) has the molecular formula C13H22O and a molecular weight of 194.32 g/mol. Its IUPAC name is (1R,2S,3aS,4R,6aS)-1,3a,4,6a-tetramethyl-1,2,3,4,5,6-hexahydropentalene-2-carbaldehyde.

Molecular Properties

Compound Name(1R,2S,3aS,4R,6aS)-1,3a,4,6a-tetramethyl-1,2,3,4,5,6-hexahydropentalene-2-carbaldehyde
PubChem CID12037157
Molecular FormulaC13H22O
Molecular Weight194.32 g/mol
Exact Mass194.17
IUPAC Name(1R,2S,3aS,4R,6aS)-1,3a,4,6a-tetramethyl-1,2,3,4,5,6-hexahydropentalene-2-carbaldehyde
SMILESC[C@@H]1CC[C@@]2(C)[C@H](C)[C@@H](C=O)C[C@@]12C
InChIInChI=1S/C13H22O/c1-9-5-6-12(3)10(2)11(8-14)7-13(9,12)4/h8-11H,5-7H2,1-4H3/t9-,10-,11-,12+,13+/m1/s1
InChIKeyJXCGPUXDVXPEJM-KVSVUVNWSA-N
XLogP3.28
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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(2S)-1,1,2-trimethylcyclobutane
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2,2,3,6-tetramethylcyclohexane-1-carbaldehyde
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methoxymethane;(2S)-2-methylcyclohexane-1-carbaldehyde
CID 142164429
cis-(1R,2S)-1,2-dimethylcyclopropane-1-carbaldehyde
CID 12962870
cis-(1S,2R)-cyclobutane-1,2-dicarbaldehyde
CID 59901887
(1S,3aS,4R,5R,7aS)-5-ethenyl-1,3a,4,7a-tetramethyl-1,2,3,4,6,7-hexahydroinden-5-ol
CID 163084315
(1S,4S)-1,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carbaldehyde
CID 134987418
CID 162401464
CID 162401464
(5S)-5-methyldispiro[2.0.24.33]nonane
CID 171818951

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3aS,4R,6aS)-1,3a,4,6a-tetramethyl-1,2,3,4,5,6-hexahydropentalene-2-carbaldehyde?
The IUPAC name of (1R,2S,3aS,4R,6aS)-1,3a,4,6a-tetramethyl-1,2,3,4,5,6-hexahydropentalene-2-carbaldehyde (CID 12037157) is (1R,2S,3aS,4R,6aS)-1,3a,4,6a-tetramethyl-1,2,3,4,5,6-hexahydropentalene-2-carbaldehyde.
What is the SMILES notation for (1R,2S,3aS,4R,6aS)-1,3a,4,6a-tetramethyl-1,2,3,4,5,6-hexahydropentalene-2-carbaldehyde?
The canonical SMILES for (1R,2S,3aS,4R,6aS)-1,3a,4,6a-tetramethyl-1,2,3,4,5,6-hexahydropentalene-2-carbaldehyde is C[C@@H]1CC[C@@]2(C)[C@H](C)[C@@H](C=O)C[C@@]12C.
What is the InChIKey of (1R,2S,3aS,4R,6aS)-1,3a,4,6a-tetramethyl-1,2,3,4,5,6-hexahydropentalene-2-carbaldehyde?
The InChIKey is JXCGPUXDVXPEJM-KVSVUVNWSA-N. The full InChI is InChI=1S/C13H22O/c1-9-5-6-12(3)10(2)11(8-14)7-13(9,12)4/h8-11H,5-7H2,1-4H3/t9-,10-,11-,12+,13+/m1/s1.
What are the key properties of (1R,2S,3aS,4R,6aS)-1,3a,4,6a-tetramethyl-1,2,3,4,5,6-hexahydropentalene-2-carbaldehyde?
(1R,2S,3aS,4R,6aS)-1,3a,4,6a-tetramethyl-1,2,3,4,5,6-hexahydropentalene-2-carbaldehyde has a molecular weight of 194.32 g/mol, XLogP of 3.28, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3aS,4R,6aS)-1,3a,4,6a-tetramethyl-1,2,3,4,5,6-hexahydropentalene-2-carbaldehyde is sourced from PubChem (CID 12037157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).