(3bR,6aS,7aS)-5,5,7a-trimethyl-7-oxo-1,2,3b,4,6,6a-hexahydrocyclopenta[a]pentalene-3-carbaldehyde

C15H20O2 — CID 177472333

IUPAC(3bR,6aS,7aS)-5,5,7a-trimethyl-7-oxo-1,2,3b,4,6,6a-hexahydrocyclopenta[a]pentalene-3-carbaldehyde
SMILESCC1(C)C[C@@H]2C(=O)[C@@]3(C)CCC(C=O)=C3[C@@H]2C1
InChIInChI=1S/C15H20O2/c1-14(2)6-10-11(7-14)13(17)15(3)5-4-9(8-16)12(10)15/h8,10-11H,4-7H2,1-3H3/t10-,11+,15+/m1/s1
InChIKeyZBHAFZKRGWVEFI-ZETOZRRWSA-N
MW232.32 g/mol
LogP2.92
Rot. Bonds1

About (3bR,6aS,7aS)-5,5,7a-trimethyl-7-oxo-1,2,3b,4,6,6a-hexahydrocyclopenta[a]pentalene-3-carbaldehyde

(3bR,6aS,7aS)-5,5,7a-trimethyl-7-oxo-1,2,3b,4,6,6a-hexahydrocyclopenta[a]pentalene-3-carbaldehyde (PubChem CID 177472333) has the molecular formula C15H20O2 and a molecular weight of 232.32 g/mol. Its IUPAC name is (3bR,6aS,7aS)-5,5,7a-trimethyl-7-oxo-1,2,3b,4,6,6a-hexahydrocyclopenta[a]pentalene-3-carbaldehyde.

Molecular Properties

Compound Name(3bR,6aS,7aS)-5,5,7a-trimethyl-7-oxo-1,2,3b,4,6,6a-hexahydrocyclopenta[a]pentalene-3-carbaldehyde
PubChem CID177472333
Molecular FormulaC15H20O2
Molecular Weight232.32 g/mol
Exact Mass232.15
IUPAC Name(3bR,6aS,7aS)-5,5,7a-trimethyl-7-oxo-1,2,3b,4,6,6a-hexahydrocyclopenta[a]pentalene-3-carbaldehyde
SMILESCC1(C)C[C@@H]2C(=O)[C@@]3(C)CCC(C=O)=C3[C@@H]2C1
InChIInChI=1S/C15H20O2/c1-14(2)6-10-11(7-14)13(17)15(3)5-4-9(8-16)12(10)15/h8,10-11H,4-7H2,1-3H3/t10-,11+,15+/m1/s1
InChIKeyZBHAFZKRGWVEFI-ZETOZRRWSA-N
XLogP2.92
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3bR,6aS,7aS)-5,5,7a-trimethyl-7-oxo-1,2,3b,4,6,6a-hexahydrocyclopenta[a]pentalene-3-carboxylic acid
CID 139586643
(1S,3S,6S,8S)-6,10,10-trimethyltricyclo[6.3.0.03,6]undecan-2-one
CID 11344778
(3aR,3bS,6aS,7aS)-5,5,7a-trimethyl-3-methylidene-2,3a,3b,4,6,6a-hexahydro-1H-cyclopenta[a]pentalen-7-one
CID 11333453
7a-methyl-1-oxo-6,7-dihydro-5H-indene-4-carbaldehyde
CID 11217550
(3aR,6aS)-2,3,5,5-tetramethyl-3a,4,6,6a-tetrahydropentalen-1-one
CID 11137697
3,3-dimethyl-6-azabicyclo[3.2.0]heptan-7-one
CID 130019879
(1R,4S,6S)-4,12,12-trimethyltricyclo[8.2.0.04,6]dodecan-9-one
CID 90336150
(3aS,6aR)-3,5,5-trimethyl-3a,4,6,6a-tetrahydropentalen-1-one
CID 101187822
2,2,8-trimethyl-3,3a,6,8a-tetrahydro-1H-azulene-5,6-dicarbaldehyde
CID 53461824
2-chloro-4-(methoxymethyl)-4-methylcyclohexene-1-carbaldehyde
CID 87279539
(3aR,7aR)-3a,7,7-trimethyl-2,3,4,5,6,7a-hexahydroinden-1-one
CID 95565259
(4aR,8aS)-4a,8,8-trimethyl-3,4,5,6,7,8a-hexahydro-2H-naphthalen-1-one
CID 22843968

Frequently Asked Questions

What is the IUPAC name of (3bR,6aS,7aS)-5,5,7a-trimethyl-7-oxo-1,2,3b,4,6,6a-hexahydrocyclopenta[a]pentalene-3-carbaldehyde?
The IUPAC name of (3bR,6aS,7aS)-5,5,7a-trimethyl-7-oxo-1,2,3b,4,6,6a-hexahydrocyclopenta[a]pentalene-3-carbaldehyde (CID 177472333) is (3bR,6aS,7aS)-5,5,7a-trimethyl-7-oxo-1,2,3b,4,6,6a-hexahydrocyclopenta[a]pentalene-3-carbaldehyde.
What is the SMILES notation for (3bR,6aS,7aS)-5,5,7a-trimethyl-7-oxo-1,2,3b,4,6,6a-hexahydrocyclopenta[a]pentalene-3-carbaldehyde?
The canonical SMILES for (3bR,6aS,7aS)-5,5,7a-trimethyl-7-oxo-1,2,3b,4,6,6a-hexahydrocyclopenta[a]pentalene-3-carbaldehyde is CC1(C)C[C@@H]2C(=O)[C@@]3(C)CCC(C=O)=C3[C@@H]2C1.
What is the InChIKey of (3bR,6aS,7aS)-5,5,7a-trimethyl-7-oxo-1,2,3b,4,6,6a-hexahydrocyclopenta[a]pentalene-3-carbaldehyde?
The InChIKey is ZBHAFZKRGWVEFI-ZETOZRRWSA-N. The full InChI is InChI=1S/C15H20O2/c1-14(2)6-10-11(7-14)13(17)15(3)5-4-9(8-16)12(10)15/h8,10-11H,4-7H2,1-3H3/t10-,11+,15+/m1/s1.
What are the key properties of (3bR,6aS,7aS)-5,5,7a-trimethyl-7-oxo-1,2,3b,4,6,6a-hexahydrocyclopenta[a]pentalene-3-carbaldehyde?
(3bR,6aS,7aS)-5,5,7a-trimethyl-7-oxo-1,2,3b,4,6,6a-hexahydrocyclopenta[a]pentalene-3-carbaldehyde has a molecular weight of 232.32 g/mol, XLogP of 2.92, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3bR,6aS,7aS)-5,5,7a-trimethyl-7-oxo-1,2,3b,4,6,6a-hexahydrocyclopenta[a]pentalene-3-carbaldehyde is sourced from PubChem (CID 177472333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).