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

C11H18O3 — CID 57289371

IUPAC4,4-dihydroxy-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbaldehyde
SMILESO=CC1CC2CCCCC2C(O)(O)C1
InChIInChI=1S/C11H18O3/c12-7-8-5-9-3-1-2-4-10(9)11(13,14)6-8/h7-10,13-14H,1-6H2
InChIKeyPWJDDKSWUZJOFK-UHFFFAOYSA-N
MW198.26 g/mol
LogP1.08
Rot. Bonds1

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

4,4-dihydroxy-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbaldehyde (PubChem CID 57289371) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is 4,4-dihydroxy-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbaldehyde.

Molecular Properties

Compound Name4,4-dihydroxy-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbaldehyde
PubChem CID57289371
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name4,4-dihydroxy-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbaldehyde
SMILESO=CC1CC2CCCCC2C(O)(O)C1
InChIInChI=1S/C11H18O3/c12-7-8-5-9-3-1-2-4-10(9)11(13,14)6-8/h7-10,13-14H,1-6H2
InChIKeyPWJDDKSWUZJOFK-UHFFFAOYSA-N
XLogP1.08
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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
(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
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-fluoro-2-(2,2,2-trifluoro-1,1-dihydroxyethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-1-carbaldehyde
CID 175190334
5-Hydroxydecalin-1-one
CID 495695
(1S,2R,4aS,8aS)-1-formyl-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-2-carboxylic acid
CID 10800819
8-Hydroxy-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylic acid
CID 57265258
2-(4a-Hydroxy-1,2-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl)acetaldehyde
CID 72665298
(1S,2S,4aR,8aR)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carbaldehyde
CID 166445420

Frequently Asked Questions

What is the IUPAC name of 4,4-dihydroxy-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbaldehyde?
The IUPAC name of 4,4-dihydroxy-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbaldehyde (CID 57289371) is 4,4-dihydroxy-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbaldehyde.
What is the SMILES notation for 4,4-dihydroxy-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbaldehyde?
The canonical SMILES for 4,4-dihydroxy-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbaldehyde is O=CC1CC2CCCCC2C(O)(O)C1.
What is the InChIKey of 4,4-dihydroxy-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbaldehyde?
The InChIKey is PWJDDKSWUZJOFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c12-7-8-5-9-3-1-2-4-10(9)11(13,14)6-8/h7-10,13-14H,1-6H2.
What are the key properties of 4,4-dihydroxy-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbaldehyde?
4,4-dihydroxy-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbaldehyde has a molecular weight of 198.26 g/mol, XLogP of 1.08, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dihydroxy-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbaldehyde is sourced from PubChem (CID 57289371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).