2-[(3aS,7aR)-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]ethane-1,1-diol

C11H20O2 — CID 59877546

IUPAC2-[(3aS,7aR)-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]ethane-1,1-diol
SMILESOC(O)C[C@@]12CCCC[C@@H]1CCC2
InChIInChI=1S/C11H20O2/c12-10(13)8-11-6-2-1-4-9(11)5-3-7-11/h9-10,12-13H,1-8H2/t9-,11+/m1/s1
InChIKeyPMIQPRTZDOHOOC-KOLCDFICSA-N
MW184.28 g/mol
LogP2.05
Rot. Bonds2

About 2-[(3aS,7aR)-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]ethane-1,1-diol

2-[(3aS,7aR)-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]ethane-1,1-diol (PubChem CID 59877546) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is 2-[(3aS,7aR)-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]ethane-1,1-diol.

Molecular Properties

Compound Name2-[(3aS,7aR)-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]ethane-1,1-diol
PubChem CID59877546
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Name2-[(3aS,7aR)-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]ethane-1,1-diol
SMILESOC(O)C[C@@]12CCCC[C@@H]1CCC2
InChIInChI=1S/C11H20O2/c12-10(13)8-11-6-2-1-4-9(11)5-3-7-11/h9-10,12-13H,1-8H2/t9-,11+/m1/s1
InChIKeyPMIQPRTZDOHOOC-KOLCDFICSA-N
XLogP2.05
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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CID 129497472
N-[(1-cyclopentylcyclohexyl)methyl]ethanamine
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(3-cyclopentylpyrrolidin-3-yl)methanol
CID 82945260
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CID 90760848
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Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,7aR)-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]ethane-1,1-diol?
The IUPAC name of 2-[(3aS,7aR)-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]ethane-1,1-diol (CID 59877546) is 2-[(3aS,7aR)-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]ethane-1,1-diol.
What is the SMILES notation for 2-[(3aS,7aR)-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]ethane-1,1-diol?
The canonical SMILES for 2-[(3aS,7aR)-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]ethane-1,1-diol is OC(O)C[C@@]12CCCC[C@@H]1CCC2.
What is the InChIKey of 2-[(3aS,7aR)-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]ethane-1,1-diol?
The InChIKey is PMIQPRTZDOHOOC-KOLCDFICSA-N. The full InChI is InChI=1S/C11H20O2/c12-10(13)8-11-6-2-1-4-9(11)5-3-7-11/h9-10,12-13H,1-8H2/t9-,11+/m1/s1.
What are the key properties of 2-[(3aS,7aR)-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]ethane-1,1-diol?
2-[(3aS,7aR)-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]ethane-1,1-diol has a molecular weight of 184.28 g/mol, XLogP of 2.05, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,7aR)-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]ethane-1,1-diol is sourced from PubChem (CID 59877546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).