3-[(3aS,6R,7aS)-2-hydroxy-6-methyl-3-methylidene-4-oxo-1,2,5,6,7,7a-hexahydroinden-3a-yl]propanal

C14H20O3 — CID 138982414

IUPAC3-[(3aS,6R,7aS)-2-hydroxy-6-methyl-3-methylidene-4-oxo-1,2,5,6,7,7a-hexahydroinden-3a-yl]propanal
SMILESC=C1C(O)C[C@@H]2C[C@@H](C)CC(=O)[C@]12CCC=O
InChIInChI=1S/C14H20O3/c1-9-6-11-8-12(16)10(2)14(11,4-3-5-15)13(17)7-9/h5,9,11-12,16H,2-4,6-8H2,1H3/t9-,11+,12?,14-/m1/s1
InChIKeyBZNHGLVHUSDSAR-FXZAEBNSSA-N
MW236.31 g/mol
LogP1.89
Rot. Bonds3

About 3-[(3aS,6R,7aS)-2-hydroxy-6-methyl-3-methylidene-4-oxo-1,2,5,6,7,7a-hexahydroinden-3a-yl]propanal

3-[(3aS,6R,7aS)-2-hydroxy-6-methyl-3-methylidene-4-oxo-1,2,5,6,7,7a-hexahydroinden-3a-yl]propanal (PubChem CID 138982414) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is 3-[(3aS,6R,7aS)-2-hydroxy-6-methyl-3-methylidene-4-oxo-1,2,5,6,7,7a-hexahydroinden-3a-yl]propanal.

Molecular Properties

Compound Name3-[(3aS,6R,7aS)-2-hydroxy-6-methyl-3-methylidene-4-oxo-1,2,5,6,7,7a-hexahydroinden-3a-yl]propanal
PubChem CID138982414
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name3-[(3aS,6R,7aS)-2-hydroxy-6-methyl-3-methylidene-4-oxo-1,2,5,6,7,7a-hexahydroinden-3a-yl]propanal
SMILESC=C1C(O)C[C@@H]2C[C@@H](C)CC(=O)[C@]12CCC=O
InChIInChI=1S/C14H20O3/c1-9-6-11-8-12(16)10(2)14(11,4-3-5-15)13(17)7-9/h5,9,11-12,16H,2-4,6-8H2,1H3/t9-,11+,12?,14-/m1/s1
InChIKeyBZNHGLVHUSDSAR-FXZAEBNSSA-N
XLogP1.89
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 3-[(3aS,6R,7aS)-2-hydroxy-6-methyl-3-methylidene-4-oxo-1,2,5,6,7,7a-hexahydroinden-3a-yl]propanal?
The IUPAC name of 3-[(3aS,6R,7aS)-2-hydroxy-6-methyl-3-methylidene-4-oxo-1,2,5,6,7,7a-hexahydroinden-3a-yl]propanal (CID 138982414) is 3-[(3aS,6R,7aS)-2-hydroxy-6-methyl-3-methylidene-4-oxo-1,2,5,6,7,7a-hexahydroinden-3a-yl]propanal.
What is the SMILES notation for 3-[(3aS,6R,7aS)-2-hydroxy-6-methyl-3-methylidene-4-oxo-1,2,5,6,7,7a-hexahydroinden-3a-yl]propanal?
The canonical SMILES for 3-[(3aS,6R,7aS)-2-hydroxy-6-methyl-3-methylidene-4-oxo-1,2,5,6,7,7a-hexahydroinden-3a-yl]propanal is C=C1C(O)C[C@@H]2C[C@@H](C)CC(=O)[C@]12CCC=O.
What is the InChIKey of 3-[(3aS,6R,7aS)-2-hydroxy-6-methyl-3-methylidene-4-oxo-1,2,5,6,7,7a-hexahydroinden-3a-yl]propanal?
The InChIKey is BZNHGLVHUSDSAR-FXZAEBNSSA-N. The full InChI is InChI=1S/C14H20O3/c1-9-6-11-8-12(16)10(2)14(11,4-3-5-15)13(17)7-9/h5,9,11-12,16H,2-4,6-8H2,1H3/t9-,11+,12?,14-/m1/s1.
What are the key properties of 3-[(3aS,6R,7aS)-2-hydroxy-6-methyl-3-methylidene-4-oxo-1,2,5,6,7,7a-hexahydroinden-3a-yl]propanal?
3-[(3aS,6R,7aS)-2-hydroxy-6-methyl-3-methylidene-4-oxo-1,2,5,6,7,7a-hexahydroinden-3a-yl]propanal has a molecular weight of 236.31 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aS,6R,7aS)-2-hydroxy-6-methyl-3-methylidene-4-oxo-1,2,5,6,7,7a-hexahydroinden-3a-yl]propanal is sourced from PubChem (CID 138982414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).