(3aS,7aS)-1-phenyl-3,4,5,6,7,7a-hexahydroindene-3a-carbaldehyde

C16H18O — CID 102275488

IUPAC(3aS,7aS)-1-phenyl-3,4,5,6,7,7a-hexahydroindene-3a-carbaldehyde
SMILESO=C[C@@]12CC=C(c3ccccc3)[C@@H]1CCCC2
InChIInChI=1S/C16H18O/c17-12-16-10-5-4-8-15(16)14(9-11-16)13-6-2-1-3-7-13/h1-3,6-7,9,12,15H,4-5,8,10-11H2/t15-,16+/m0/s1
InChIKeySPJBDUYWQKKZPV-JKSUJKDBSA-N
MW226.32 g/mol
LogP3.85
Rot. Bonds2

About (3aS,7aS)-1-phenyl-3,4,5,6,7,7a-hexahydroindene-3a-carbaldehyde

(3aS,7aS)-1-phenyl-3,4,5,6,7,7a-hexahydroindene-3a-carbaldehyde (PubChem CID 102275488) has the molecular formula C16H18O and a molecular weight of 226.32 g/mol. Its IUPAC name is (3aS,7aS)-1-phenyl-3,4,5,6,7,7a-hexahydroindene-3a-carbaldehyde.

Molecular Properties

Compound Name(3aS,7aS)-1-phenyl-3,4,5,6,7,7a-hexahydroindene-3a-carbaldehyde
PubChem CID102275488
Molecular FormulaC16H18O
Molecular Weight226.32 g/mol
Exact Mass226.14
IUPAC Name(3aS,7aS)-1-phenyl-3,4,5,6,7,7a-hexahydroindene-3a-carbaldehyde
SMILESO=C[C@@]12CC=C(c3ccccc3)[C@@H]1CCCC2
InChIInChI=1S/C16H18O/c17-12-16-10-5-4-8-15(16)14(9-11-16)13-6-2-1-3-7-13/h1-3,6-7,9,12,15H,4-5,8,10-11H2/t15-,16+/m0/s1
InChIKeySPJBDUYWQKKZPV-JKSUJKDBSA-N
XLogP3.85
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 53.85
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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CID 101134154
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(3aS,6aS)-3-oxo-2-[(1R)-1-phenylethyl]-3a,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-6a-carbaldehyde
CID 87729537
1-cyclohexylcyclohexane-1-carbaldehyde
CID 21479214
1-hydroxy-2-phenylcyclohexane-1-sulfonic acid
CID 103574511
(6S,11S)-11-phenylspiro[5.5]undecan-5-one
CID 102210888
trans-(1R,2S)-1-amino-2-phenylcycloheptane-1-carboxylic acid
CID 34176616
(1,2-diphenylcyclohexyl)silane
CID 175556330
1-phenylcyclohexane-1-carbaldehyde
CID 14922606
(4aS,8aR)-2-phenyl-4,5,6,7,8,8a-hexahydrochromen-4a-ol
CID 11229978
(1R,5R)-2,6-diphenylbicyclo[3.3.2]deca-2,6-diene
CID 102399204
1,1'-biphenyl;cyclohexylbenzene
CID 141106050

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-1-phenyl-3,4,5,6,7,7a-hexahydroindene-3a-carbaldehyde?
The IUPAC name of (3aS,7aS)-1-phenyl-3,4,5,6,7,7a-hexahydroindene-3a-carbaldehyde (CID 102275488) is (3aS,7aS)-1-phenyl-3,4,5,6,7,7a-hexahydroindene-3a-carbaldehyde.
What is the SMILES notation for (3aS,7aS)-1-phenyl-3,4,5,6,7,7a-hexahydroindene-3a-carbaldehyde?
The canonical SMILES for (3aS,7aS)-1-phenyl-3,4,5,6,7,7a-hexahydroindene-3a-carbaldehyde is O=C[C@@]12CC=C(c3ccccc3)[C@@H]1CCCC2.
What is the InChIKey of (3aS,7aS)-1-phenyl-3,4,5,6,7,7a-hexahydroindene-3a-carbaldehyde?
The InChIKey is SPJBDUYWQKKZPV-JKSUJKDBSA-N. The full InChI is InChI=1S/C16H18O/c17-12-16-10-5-4-8-15(16)14(9-11-16)13-6-2-1-3-7-13/h1-3,6-7,9,12,15H,4-5,8,10-11H2/t15-,16+/m0/s1.
What are the key properties of (3aS,7aS)-1-phenyl-3,4,5,6,7,7a-hexahydroindene-3a-carbaldehyde?
(3aS,7aS)-1-phenyl-3,4,5,6,7,7a-hexahydroindene-3a-carbaldehyde has a molecular weight of 226.32 g/mol, XLogP of 3.85, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-1-phenyl-3,4,5,6,7,7a-hexahydroindene-3a-carbaldehyde is sourced from PubChem (CID 102275488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).