(1aR,3aS,7aS,7bS)-1,3a,4,5,6,7,7a,7b-octahydrocyclopropa[a]naphthalene-1a,2-dicarbaldehyde

C13H16O2 — CID 101385742

IUPAC(1aR,3aS,7aS,7bS)-1,3a,4,5,6,7,7a,7b-octahydrocyclopropa[a]naphthalene-1a,2-dicarbaldehyde
SMILESO=CC1=C[C@H]2CCCC[C@@H]2[C@@H]2C[C@]12C=O
InChIInChI=1S/C13H16O2/c14-7-10-5-9-3-1-2-4-11(9)12-6-13(10,12)8-15/h5,7-9,11-12H,1-4,6H2/t9-,11+,12+,13+/m1/s1
InChIKeyAAAXMLJZUUNQOM-IXOXFDKPSA-N
MW204.27 g/mol
LogP2.14
Rot. Bonds2

About (1aR,3aS,7aS,7bS)-1,3a,4,5,6,7,7a,7b-octahydrocyclopropa[a]naphthalene-1a,2-dicarbaldehyde

(1aR,3aS,7aS,7bS)-1,3a,4,5,6,7,7a,7b-octahydrocyclopropa[a]naphthalene-1a,2-dicarbaldehyde (PubChem CID 101385742) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is (1aR,3aS,7aS,7bS)-1,3a,4,5,6,7,7a,7b-octahydrocyclopropa[a]naphthalene-1a,2-dicarbaldehyde.

Molecular Properties

Compound Name(1aR,3aS,7aS,7bS)-1,3a,4,5,6,7,7a,7b-octahydrocyclopropa[a]naphthalene-1a,2-dicarbaldehyde
PubChem CID101385742
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name(1aR,3aS,7aS,7bS)-1,3a,4,5,6,7,7a,7b-octahydrocyclopropa[a]naphthalene-1a,2-dicarbaldehyde
SMILESO=CC1=C[C@H]2CCCC[C@@H]2[C@@H]2C[C@]12C=O
InChIInChI=1S/C13H16O2/c14-7-10-5-9-3-1-2-4-11(9)12-6-13(10,12)8-15/h5,7-9,11-12H,1-4,6H2/t9-,11+,12+,13+/m1/s1
InChIKeyAAAXMLJZUUNQOM-IXOXFDKPSA-N
XLogP2.14
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1aR,3aS,7aS,7bS)-1,3a,4,5,6,7,7a,7b-octahydrocyclopropa[a]naphthalene-1a,2-dicarbaldehyde?
The IUPAC name of (1aR,3aS,7aS,7bS)-1,3a,4,5,6,7,7a,7b-octahydrocyclopropa[a]naphthalene-1a,2-dicarbaldehyde (CID 101385742) is (1aR,3aS,7aS,7bS)-1,3a,4,5,6,7,7a,7b-octahydrocyclopropa[a]naphthalene-1a,2-dicarbaldehyde.
What is the SMILES notation for (1aR,3aS,7aS,7bS)-1,3a,4,5,6,7,7a,7b-octahydrocyclopropa[a]naphthalene-1a,2-dicarbaldehyde?
The canonical SMILES for (1aR,3aS,7aS,7bS)-1,3a,4,5,6,7,7a,7b-octahydrocyclopropa[a]naphthalene-1a,2-dicarbaldehyde is O=CC1=C[C@H]2CCCC[C@@H]2[C@@H]2C[C@]12C=O.
What is the InChIKey of (1aR,3aS,7aS,7bS)-1,3a,4,5,6,7,7a,7b-octahydrocyclopropa[a]naphthalene-1a,2-dicarbaldehyde?
The InChIKey is AAAXMLJZUUNQOM-IXOXFDKPSA-N. The full InChI is InChI=1S/C13H16O2/c14-7-10-5-9-3-1-2-4-11(9)12-6-13(10,12)8-15/h5,7-9,11-12H,1-4,6H2/t9-,11+,12+,13+/m1/s1.
What are the key properties of (1aR,3aS,7aS,7bS)-1,3a,4,5,6,7,7a,7b-octahydrocyclopropa[a]naphthalene-1a,2-dicarbaldehyde?
(1aR,3aS,7aS,7bS)-1,3a,4,5,6,7,7a,7b-octahydrocyclopropa[a]naphthalene-1a,2-dicarbaldehyde has a molecular weight of 204.27 g/mol, XLogP of 2.14, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1aR,3aS,7aS,7bS)-1,3a,4,5,6,7,7a,7b-octahydrocyclopropa[a]naphthalene-1a,2-dicarbaldehyde is sourced from PubChem (CID 101385742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).