(3aR,7aS)-2,3,3a,7a-tetrahydro-1H-indene-4-carbaldehyde

C10H12O — CID 24756256

IUPAC(3aR,7aS)-2,3,3a,7a-tetrahydro-1H-indene-4-carbaldehyde
SMILESO=CC1=CC=C[C@@H]2CCC[C@@H]12
InChIInChI=1S/C10H12O/c11-7-9-5-1-3-8-4-2-6-10(8)9/h1,3,5,7-8,10H,2,4,6H2/t8-,10-/m1/s1
InChIKeyNRPGDWVRKOJMEE-PSASIEDQSA-N
MW148.21 g/mol
LogP2.10
Rot. Bonds1

About (3aR,7aS)-2,3,3a,7a-tetrahydro-1H-indene-4-carbaldehyde

(3aR,7aS)-2,3,3a,7a-tetrahydro-1H-indene-4-carbaldehyde (PubChem CID 24756256) has the molecular formula C10H12O and a molecular weight of 148.21 g/mol. Its IUPAC name is (3aR,7aS)-2,3,3a,7a-tetrahydro-1H-indene-4-carbaldehyde.

Molecular Properties

Compound Name(3aR,7aS)-2,3,3a,7a-tetrahydro-1H-indene-4-carbaldehyde
PubChem CID24756256
Molecular FormulaC10H12O
Molecular Weight148.21 g/mol
Exact Mass148.09
IUPAC Name(3aR,7aS)-2,3,3a,7a-tetrahydro-1H-indene-4-carbaldehyde
SMILESO=CC1=CC=C[C@@H]2CCC[C@@H]12
InChIInChI=1S/C10H12O/c11-7-9-5-1-3-8-4-2-6-10(8)9/h1,3,5,7-8,10H,2,4,6H2/t8-,10-/m1/s1
InChIKeyNRPGDWVRKOJMEE-PSASIEDQSA-N
XLogP2.10
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.21
LogP ≤ 52.10
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

[(3aS,7aS)-2,3,3a,7a-tetrahydro-1H-inden-4-yl]methanol
CID 24756745
2,3,3a,7a-tetrahydro-1H-indene
CID 12652500
3a,4,5,6,7,7a-hexahydro-1H-indole-3-carbaldehyde
CID 140536861
tricyclo[5.3.1.12,6]dodecane-11,12-dione
CID 605937
3a,7a-dihydro-1-benzofuran-7-carbaldehyde
CID 22592403
2,3,3a,7a-tetrahydro-1H-indene;tris(2,2-dimethylpropanoic acid);zirconium
CID 23231710
bicyclo[3.3.2]dec-9-ene-9-carbaldehyde
CID 14961885
1-azabicyclo[2.2.2]oct-2-ene-3-carbaldehyde
CID 15718161
(6aS,12aS)-3,4,6a,7,8,9,10,11,12,12a-decahydro-2H-octalen-1-one
CID 92524029
2-cyclohex-2-en-1-ylcycloheptan-1-one
CID 114620350
(1S,6S)-10-phenylbicyclo[4.3.1]deca-2,4-diene
CID 98158916
5-methylcyclohexa-1,3-diene-1-carbaldehyde
CID 71400816

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-2,3,3a,7a-tetrahydro-1H-indene-4-carbaldehyde?
The IUPAC name of (3aR,7aS)-2,3,3a,7a-tetrahydro-1H-indene-4-carbaldehyde (CID 24756256) is (3aR,7aS)-2,3,3a,7a-tetrahydro-1H-indene-4-carbaldehyde.
What is the SMILES notation for (3aR,7aS)-2,3,3a,7a-tetrahydro-1H-indene-4-carbaldehyde?
The canonical SMILES for (3aR,7aS)-2,3,3a,7a-tetrahydro-1H-indene-4-carbaldehyde is O=CC1=CC=C[C@@H]2CCC[C@@H]12.
What is the InChIKey of (3aR,7aS)-2,3,3a,7a-tetrahydro-1H-indene-4-carbaldehyde?
The InChIKey is NRPGDWVRKOJMEE-PSASIEDQSA-N. The full InChI is InChI=1S/C10H12O/c11-7-9-5-1-3-8-4-2-6-10(8)9/h1,3,5,7-8,10H,2,4,6H2/t8-,10-/m1/s1.
What are the key properties of (3aR,7aS)-2,3,3a,7a-tetrahydro-1H-indene-4-carbaldehyde?
(3aR,7aS)-2,3,3a,7a-tetrahydro-1H-indene-4-carbaldehyde has a molecular weight of 148.21 g/mol, XLogP of 2.10, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-2,3,3a,7a-tetrahydro-1H-indene-4-carbaldehyde is sourced from PubChem (CID 24756256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).