(3aR,5R,6S,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5,6-diol

C9H16O2 — CID 130891181

IUPAC(3aR,5R,6S,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5,6-diol
SMILESO[C@@H]1C[C@H]2CCC[C@H]2C[C@@H]1O
InChIInChI=1S/C9H16O2/c10-8-4-6-2-1-3-7(6)5-9(8)11/h6-11H,1-5H2/t6-,7+,8-,9+
InChIKeyDRSQPFOPSKFTLI-SPJNRGJMSA-N
MW156.23 g/mol
LogP0.92
Rot. Bonds

About (3aR,5R,6S,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5,6-diol

(3aR,5R,6S,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5,6-diol (PubChem CID 130891181) has the molecular formula C9H16O2 and a molecular weight of 156.23 g/mol. Its IUPAC name is (3aR,5R,6S,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5,6-diol.

Molecular Properties

Compound Name(3aR,5R,6S,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5,6-diol
PubChem CID130891181
Molecular FormulaC9H16O2
Molecular Weight156.23 g/mol
Exact Mass156.12
IUPAC Name(3aR,5R,6S,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5,6-diol
SMILESO[C@@H]1C[C@H]2CCC[C@H]2C[C@@H]1O
InChIInChI=1S/C9H16O2/c10-8-4-6-2-1-3-7(6)5-9(8)11/h6-11H,1-5H2/t6-,7+,8-,9+
InChIKeyDRSQPFOPSKFTLI-SPJNRGJMSA-N
XLogP0.92
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.23
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (3aR,5R,6S,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5,6-diol with MolForge

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Related Compounds

(2S,3S,4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2,3-diol
CID 22215815
(2S,3S,4aS,8aR)-3-cyclohexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ol
CID 98536249
3-(3-hydroxycyclohexyl)cycloheptan-1-ol
CID 129132382
bis(bicyclo[3.1.0]hexane);trihydrochloride
CID 69185190
tricyclo[4.3.1.12,5]undecane
CID 13070377
bicyclo[3.1.0]hexane;dihydrochloride
CID 141306080
trans-(1R,3R)-3-cyclopentylcyclohexan-1-ol
CID 66963449
(3aS,5S,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-ol
CID 13056507
trans-(1R,2R)-cyclopropane-1,2-diol
CID 59075452
2,3,3a,4,5,5a,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[f]azulene
CID 123828031
4-cyclobutylbicyclo[6.1.0]nonane
CID 123166023
methyl (3aR,5S,6S,7aR)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carboxylate
CID 131002833

Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6S,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5,6-diol?
The IUPAC name of (3aR,5R,6S,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5,6-diol (CID 130891181) is (3aR,5R,6S,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5,6-diol.
What is the SMILES notation for (3aR,5R,6S,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5,6-diol?
The canonical SMILES for (3aR,5R,6S,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5,6-diol is O[C@@H]1C[C@H]2CCC[C@H]2C[C@@H]1O.
What is the InChIKey of (3aR,5R,6S,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5,6-diol?
The InChIKey is DRSQPFOPSKFTLI-SPJNRGJMSA-N. The full InChI is InChI=1S/C9H16O2/c10-8-4-6-2-1-3-7(6)5-9(8)11/h6-11H,1-5H2/t6-,7+,8-,9+.
What are the key properties of (3aR,5R,6S,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5,6-diol?
(3aR,5R,6S,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5,6-diol has a molecular weight of 156.23 g/mol, XLogP of 0.92, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6S,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5,6-diol is sourced from PubChem (CID 130891181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).