(1S,4aR,7R,8aR)-7-hydroxy-8-oxo-2,4a,5,6,7,8a-hexahydro-1H-naphthalene-1-carbaldehyde

C11H14O3 — CID 11389940

IUPAC(1S,4aR,7R,8aR)-7-hydroxy-8-oxo-2,4a,5,6,7,8a-hexahydro-1H-naphthalene-1-carbaldehyde
SMILESO=C[C@H]1CC=C[C@H]2CC[C@@H](O)C(=O)[C@@H]12
InChIInChI=1S/C11H14O3/c12-6-8-3-1-2-7-4-5-9(13)11(14)10(7)8/h1-2,6-10,13H,3-5H2/t7-,8+,9+,10+/m0/s1
InChIKeyONSZTZYAGFSDPL-SGIHWFKDSA-N
MW194.23 g/mol
LogP0.72
Rot. Bonds1

About (1S,4aR,7R,8aR)-7-hydroxy-8-oxo-2,4a,5,6,7,8a-hexahydro-1H-naphthalene-1-carbaldehyde

(1S,4aR,7R,8aR)-7-hydroxy-8-oxo-2,4a,5,6,7,8a-hexahydro-1H-naphthalene-1-carbaldehyde (PubChem CID 11389940) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is (1S,4aR,7R,8aR)-7-hydroxy-8-oxo-2,4a,5,6,7,8a-hexahydro-1H-naphthalene-1-carbaldehyde.

Molecular Properties

Compound Name(1S,4aR,7R,8aR)-7-hydroxy-8-oxo-2,4a,5,6,7,8a-hexahydro-1H-naphthalene-1-carbaldehyde
PubChem CID11389940
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name(1S,4aR,7R,8aR)-7-hydroxy-8-oxo-2,4a,5,6,7,8a-hexahydro-1H-naphthalene-1-carbaldehyde
SMILESO=C[C@H]1CC=C[C@H]2CC[C@@H](O)C(=O)[C@@H]12
InChIInChI=1S/C11H14O3/c12-6-8-3-1-2-7-4-5-9(13)11(14)10(7)8/h1-2,6-10,13H,3-5H2/t7-,8+,9+,10+/m0/s1
InChIKeyONSZTZYAGFSDPL-SGIHWFKDSA-N
XLogP0.72
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-hydroxy-8-oxo-2,4a,5,6,7,8a-hexahydro-1H-naphthalene-1-carbaldehyde
CID 72828555
1-oxo-3,4,4a,7,8,8a-hexahydroisochromene-8-carboxylic acid
CID 68517342
(8S)-1-oxo-3,4,4a,7,8,8a-hexahydroisochromene-8-carboxylic acid
CID 89019578
(4aR,8S,8aR)-1-oxo-3,4,4a,7,8,8a-hexahydroisochromene-8-carboxylic acid
CID 59529016
5-hydroxy-4-oxatricyclo[5.2.2.02,6]undec-8-en-3-one
CID 130122909
actinium;2-hydroxycyclohex-3-ene-1-carbaldehyde
CID 18720250
(1R,5S,8R)-bicyclo[3.2.1]oct-2-en-8-ol
CID 129413222
5-hydroxy-4-prop-2-enyl-4-azatricyclo[5.2.2.02,6]undec-8-en-3-one
CID 154988776
(3R)-3,6-dihydroxycyclohexane-1,2-dione
CID 123290269
(6S)-6-formylcyclohex-3-ene-1-carboxylic acid
CID 142182365
(1S,2R,4R,5R,8R,9R,11S,12R)-3,3-dioxo-3λ6-thiapentacyclo[10.2.2.25,8.02,11.04,9]octadeca-6,13-dien-10-one
CID 98103237
(1R,5S)-bicyclo[3.2.0]hept-2-ene
CID 141236414

Frequently Asked Questions

What is the IUPAC name of (1S,4aR,7R,8aR)-7-hydroxy-8-oxo-2,4a,5,6,7,8a-hexahydro-1H-naphthalene-1-carbaldehyde?
The IUPAC name of (1S,4aR,7R,8aR)-7-hydroxy-8-oxo-2,4a,5,6,7,8a-hexahydro-1H-naphthalene-1-carbaldehyde (CID 11389940) is (1S,4aR,7R,8aR)-7-hydroxy-8-oxo-2,4a,5,6,7,8a-hexahydro-1H-naphthalene-1-carbaldehyde.
What is the SMILES notation for (1S,4aR,7R,8aR)-7-hydroxy-8-oxo-2,4a,5,6,7,8a-hexahydro-1H-naphthalene-1-carbaldehyde?
The canonical SMILES for (1S,4aR,7R,8aR)-7-hydroxy-8-oxo-2,4a,5,6,7,8a-hexahydro-1H-naphthalene-1-carbaldehyde is O=C[C@H]1CC=C[C@H]2CC[C@@H](O)C(=O)[C@@H]12.
What is the InChIKey of (1S,4aR,7R,8aR)-7-hydroxy-8-oxo-2,4a,5,6,7,8a-hexahydro-1H-naphthalene-1-carbaldehyde?
The InChIKey is ONSZTZYAGFSDPL-SGIHWFKDSA-N. The full InChI is InChI=1S/C11H14O3/c12-6-8-3-1-2-7-4-5-9(13)11(14)10(7)8/h1-2,6-10,13H,3-5H2/t7-,8+,9+,10+/m0/s1.
What are the key properties of (1S,4aR,7R,8aR)-7-hydroxy-8-oxo-2,4a,5,6,7,8a-hexahydro-1H-naphthalene-1-carbaldehyde?
(1S,4aR,7R,8aR)-7-hydroxy-8-oxo-2,4a,5,6,7,8a-hexahydro-1H-naphthalene-1-carbaldehyde has a molecular weight of 194.23 g/mol, XLogP of 0.72, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4aR,7R,8aR)-7-hydroxy-8-oxo-2,4a,5,6,7,8a-hexahydro-1H-naphthalene-1-carbaldehyde is sourced from PubChem (CID 11389940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).