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

C11H18O2 — CID 171392739

IUPAC(4aS,8aR)-1-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalene-1-carbaldehyde
SMILESO=CC1(O)CCC[C@@H]2CCCC[C@H]21
InChIInChI=1S/C11H18O2/c12-8-11(13)7-3-5-9-4-1-2-6-10(9)11/h8-10,13H,1-7H2/t9-,10+,11?/m0/s1
InChIKeyOXADWTLBHOYBEH-MTULOOOASA-N
MW182.26 g/mol
LogP1.91
Rot. Bonds1

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

(4aS,8aR)-1-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalene-1-carbaldehyde (PubChem CID 171392739) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is (4aS,8aR)-1-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalene-1-carbaldehyde.

Molecular Properties

Compound Name(4aS,8aR)-1-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalene-1-carbaldehyde
PubChem CID171392739
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name(4aS,8aR)-1-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalene-1-carbaldehyde
SMILESO=CC1(O)CCC[C@@H]2CCCC[C@H]21
InChIInChI=1S/C11H18O2/c12-8-11(13)7-3-5-9-4-1-2-6-10(9)11/h8-10,13H,1-7H2/t9-,10+,11?/m0/s1
InChIKeyOXADWTLBHOYBEH-MTULOOOASA-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
(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
(1R,2S,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carbaldehyde
CID 10705120
Oxygonal
CID 129671706
3,3,3-Trifluoro-2-[(6-fluoro-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)methyl]-2-hydroxypropanal
CID 174537535
2-(1,2,3,4,4a,5,6,7,8,8a-Decahydronaphthalen-1-ylmethyl)-3,3,3-trifluoro-2-hydroxypropanal
CID 174537537
2-[(5,7-Dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)methyl]-3,3,3-trifluoro-2-hydroxypropanal
CID 174551921
2-(4a-Hydroxy-1,2-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl)acetaldehyde
CID 72665298
(4aS,7R,8aS)-8a-hydroxy-4a-methyl-7-propan-2-yl-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one
CID 164679178
(1S,2S,4aR,8aR)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carbaldehyde
CID 166445420
(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-decahydronaphthalene-1-carbaldehyde
CID 11390781
4-(2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-2-methylbutanal
CID 14239427

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-1-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalene-1-carbaldehyde?
The IUPAC name of (4aS,8aR)-1-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalene-1-carbaldehyde (CID 171392739) is (4aS,8aR)-1-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalene-1-carbaldehyde.
What is the SMILES notation for (4aS,8aR)-1-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalene-1-carbaldehyde?
The canonical SMILES for (4aS,8aR)-1-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalene-1-carbaldehyde is O=CC1(O)CCC[C@@H]2CCCC[C@H]21.
What is the InChIKey of (4aS,8aR)-1-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalene-1-carbaldehyde?
The InChIKey is OXADWTLBHOYBEH-MTULOOOASA-N. The full InChI is InChI=1S/C11H18O2/c12-8-11(13)7-3-5-9-4-1-2-6-10(9)11/h8-10,13H,1-7H2/t9-,10+,11?/m0/s1.
What are the key properties of (4aS,8aR)-1-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalene-1-carbaldehyde?
(4aS,8aR)-1-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-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,8aR)-1-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalene-1-carbaldehyde is sourced from PubChem (CID 171392739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).