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

C11H18O2 — CID 130035283

IUPAC4a-hydroxy-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-1-carbaldehyde
SMILESO=CC1CCCC2(O)CCCCC12
InChIInChI=1S/C11H18O2/c12-8-9-4-3-7-11(13)6-2-1-5-10(9)11/h8-10,13H,1-7H2
InChIKeyLCSMGUHRSZKRDP-UHFFFAOYSA-N
MW182.26 g/mol
LogP1.91
Rot. Bonds1

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

4a-hydroxy-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-1-carbaldehyde (PubChem CID 130035283) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is 4a-hydroxy-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-1-carbaldehyde.

Molecular Properties

Compound Name4a-hydroxy-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-1-carbaldehyde
PubChem CID130035283
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name4a-hydroxy-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-1-carbaldehyde
SMILESO=CC1CCCC2(O)CCCCC12
InChIInChI=1S/C11H18O2/c12-8-9-4-3-7-11(13)6-2-1-5-10(9)11/h8-10,13H,1-7H2
InChIKeyLCSMGUHRSZKRDP-UHFFFAOYSA-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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Related Compounds

(3S)-5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanal
CID 46837459
(4aS,8S,8aR)-8-hydroxy-4a,8-dimethyl-3,4,5,6,7,8a-hexahydro-1H-naphthalen-2-one
CID 101611687
(1S,4aS,4bS,5R,8aR,10aR)-5-hydroxy-1,4a-dimethyl-8-oxo-5-propan-2-yl-2,3,4,4b,6,7,8a,9,10,10a-decahydrophenanthrene-1-carbaldehyde
CID 162934208
(3R)-5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanal
CID 162962853
(1S,4aR,5S,6S,8aS)-6-hydroxy-5-[(3S)-5-hydroxy-3-methylpentyl]-1,4a,6-trimethyl-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde
CID 162972565
(3S)-5-[(1S,2S,4aS,5S,8aR)-2-hydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanal
CID 163097188
4-Hydroxyoctahydro-1-naphthalenone
CID 36653
(1R,2S,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carbaldehyde
CID 10705120
(8aS)-5-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one
CID 380802
2-(1,2,3,4,4a,5,6,7,8,8a-Decahydronaphthalen-1-ylmethyl)-3,3,3-trifluoro-2-hydroxypropanal
CID 174537537
5-Hydroxydecalin-1-one
CID 495695
(4aS,8S)-8-hydroxy-4a,8-dimethyl-3,4,5,6,7,8a-hexahydro-1H-naphthalen-2-one
CID 15715104

Frequently Asked Questions

What is the IUPAC name of 4a-hydroxy-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-1-carbaldehyde?
The IUPAC name of 4a-hydroxy-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-1-carbaldehyde (CID 130035283) is 4a-hydroxy-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-1-carbaldehyde.
What is the SMILES notation for 4a-hydroxy-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-1-carbaldehyde?
The canonical SMILES for 4a-hydroxy-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-1-carbaldehyde is O=CC1CCCC2(O)CCCCC12.
What is the InChIKey of 4a-hydroxy-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-1-carbaldehyde?
The InChIKey is LCSMGUHRSZKRDP-UHFFFAOYSA-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.
What are the key properties of 4a-hydroxy-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-1-carbaldehyde?
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 4a-hydroxy-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-1-carbaldehyde is sourced from PubChem (CID 130035283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).