(3bR,6aR)-2,3,3a,3b,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalene-7-carbaldehyde

C12H16O — CID 10749793

IUPAC(3bR,6aR)-2,3,3a,3b,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalene-7-carbaldehyde
SMILESO=CC1C2CCCC2[C@H]2C=CC[C@@H]12
InChIInChI=1S/C12H16O/c13-7-12-10-5-1-3-8(10)9-4-2-6-11(9)12/h1,3,7-12H,2,4-6H2/t8-,9?,10-,11?,12?/m1/s1
InChIKeyNECVDRKPCWSQGE-MCGWTFMCSA-N
MW176.26 g/mol
LogP2.42
Rot. Bonds1

About (3bR,6aR)-2,3,3a,3b,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalene-7-carbaldehyde

(3bR,6aR)-2,3,3a,3b,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalene-7-carbaldehyde (PubChem CID 10749793) has the molecular formula C12H16O and a molecular weight of 176.26 g/mol. Its IUPAC name is (3bR,6aR)-2,3,3a,3b,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalene-7-carbaldehyde.

Molecular Properties

Compound Name(3bR,6aR)-2,3,3a,3b,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalene-7-carbaldehyde
PubChem CID10749793
Molecular FormulaC12H16O
Molecular Weight176.26 g/mol
Exact Mass176.12
IUPAC Name(3bR,6aR)-2,3,3a,3b,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalene-7-carbaldehyde
SMILESO=CC1C2CCCC2[C@H]2C=CC[C@@H]12
InChIInChI=1S/C12H16O/c13-7-12-10-5-1-3-8(10)9-4-2-6-11(9)12/h1,3,7-12H,2,4-6H2/t8-,9?,10-,11?,12?/m1/s1
InChIKeyNECVDRKPCWSQGE-MCGWTFMCSA-N
XLogP2.42
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 52.42
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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Frequently Asked Questions

What is the IUPAC name of (3bR,6aR)-2,3,3a,3b,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalene-7-carbaldehyde?
The IUPAC name of (3bR,6aR)-2,3,3a,3b,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalene-7-carbaldehyde (CID 10749793) is (3bR,6aR)-2,3,3a,3b,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalene-7-carbaldehyde.
What is the SMILES notation for (3bR,6aR)-2,3,3a,3b,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalene-7-carbaldehyde?
The canonical SMILES for (3bR,6aR)-2,3,3a,3b,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalene-7-carbaldehyde is O=CC1C2CCCC2[C@H]2C=CC[C@@H]12.
What is the InChIKey of (3bR,6aR)-2,3,3a,3b,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalene-7-carbaldehyde?
The InChIKey is NECVDRKPCWSQGE-MCGWTFMCSA-N. The full InChI is InChI=1S/C12H16O/c13-7-12-10-5-1-3-8(10)9-4-2-6-11(9)12/h1,3,7-12H,2,4-6H2/t8-,9?,10-,11?,12?/m1/s1.
What are the key properties of (3bR,6aR)-2,3,3a,3b,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalene-7-carbaldehyde?
(3bR,6aR)-2,3,3a,3b,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalene-7-carbaldehyde has a molecular weight of 176.26 g/mol, XLogP of 2.42, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3bR,6aR)-2,3,3a,3b,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalene-7-carbaldehyde is sourced from PubChem (CID 10749793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).