(4aS,8aS)-4a-hydroxy-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-1-carbaldehyde

C11H18O2 — CID 130754491

IUPAC(4aS,8aS)-4a-hydroxy-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-1-carbaldehyde
SMILESO=CC1CCC[C@@]2(O)CCCC[C@@H]12
InChIInChI=1S/C11H18O2/c12-8-9-4-3-7-11(13)6-2-1-5-10(9)11/h8-10,13H,1-7H2/t9?,10-,11-/m0/s1
InChIKeyLCSMGUHRSZKRDP-DVRYWGNFSA-N
MW182.26 g/mol
LogP1.91
Rot. Bonds1

About (4aS,8aS)-4a-hydroxy-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-1-carbaldehyde

(4aS,8aS)-4a-hydroxy-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-1-carbaldehyde (PubChem CID 130754491) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is (4aS,8aS)-4a-hydroxy-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-1-carbaldehyde.

Molecular Properties

Compound Name(4aS,8aS)-4a-hydroxy-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-1-carbaldehyde
PubChem CID130754491
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name(4aS,8aS)-4a-hydroxy-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-1-carbaldehyde
SMILESO=CC1CCC[C@@]2(O)CCCC[C@@H]12
InChIInChI=1S/C11H18O2/c12-8-9-4-3-7-11(13)6-2-1-5-10(9)11/h8-10,13H,1-7H2/t9?,10-,11-/m0/s1
InChIKeyLCSMGUHRSZKRDP-DVRYWGNFSA-N
XLogP1.91
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 51.91
H-Bond Donors ≤ 51
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 (4aS,8aS)-4a-hydroxy-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-1-carbaldehyde?
The IUPAC name of (4aS,8aS)-4a-hydroxy-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-1-carbaldehyde (CID 130754491) is (4aS,8aS)-4a-hydroxy-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-1-carbaldehyde.
What is the SMILES notation for (4aS,8aS)-4a-hydroxy-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-1-carbaldehyde?
The canonical SMILES for (4aS,8aS)-4a-hydroxy-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-1-carbaldehyde is O=CC1CCC[C@@]2(O)CCCC[C@@H]12.
What is the InChIKey of (4aS,8aS)-4a-hydroxy-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-1-carbaldehyde?
The InChIKey is LCSMGUHRSZKRDP-DVRYWGNFSA-N. The full InChI is InChI=1S/C11H18O2/c12-8-9-4-3-7-11(13)6-2-1-5-10(9)11/h8-10,13H,1-7H2/t9?,10-,11-/m0/s1.
What are the key properties of (4aS,8aS)-4a-hydroxy-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-1-carbaldehyde?
(4aS,8aS)-4a-hydroxy-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-1-carbaldehyde has a molecular weight of 182.26 g/mol, XLogP of 1.91, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-4a-hydroxy-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-1-carbaldehyde is sourced from PubChem (CID 130754491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).