1,2,3,4,5,6,7,7a-octahydroindene-3a,4-diol

C9H16O2 — CID 13396648

IUPAC1,2,3,4,5,6,7,7a-octahydroindene-3a,4-diol
SMILESOC1CCCC2CCCC12O
InChIInChI=1S/C9H16O2/c10-8-5-1-3-7-4-2-6-9(7,8)11/h7-8,10-11H,1-6H2
InChIKeyIIZCZUMIXHRLAO-UHFFFAOYSA-N
MW156.22 g/mol
LogP1.06
Rot. Bonds

About 1,2,3,4,5,6,7,7a-octahydroindene-3a,4-diol

1,2,3,4,5,6,7,7a-octahydroindene-3a,4-diol (PubChem CID 13396648) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is 1,2,3,4,5,6,7,7a-octahydroindene-3a,4-diol.

Molecular Properties

Compound Name1,2,3,4,5,6,7,7a-octahydroindene-3a,4-diol
PubChem CID13396648
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name1,2,3,4,5,6,7,7a-octahydroindene-3a,4-diol
SMILESOC1CCCC2CCCC12O
InChIInChI=1S/C9H16O2/c10-8-5-1-3-7-4-2-6-9(7,8)11/h7-8,10-11H,1-6H2
InChIKeyIIZCZUMIXHRLAO-UHFFFAOYSA-N
XLogP1.06
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,6,7,7a-octahydroindene-3a,4-diol?
The IUPAC name of 1,2,3,4,5,6,7,7a-octahydroindene-3a,4-diol (CID 13396648) is 1,2,3,4,5,6,7,7a-octahydroindene-3a,4-diol.
What is the SMILES notation for 1,2,3,4,5,6,7,7a-octahydroindene-3a,4-diol?
The canonical SMILES for 1,2,3,4,5,6,7,7a-octahydroindene-3a,4-diol is OC1CCCC2CCCC12O.
What is the InChIKey of 1,2,3,4,5,6,7,7a-octahydroindene-3a,4-diol?
The InChIKey is IIZCZUMIXHRLAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c10-8-5-1-3-7-4-2-6-9(7,8)11/h7-8,10-11H,1-6H2.
What are the key properties of 1,2,3,4,5,6,7,7a-octahydroindene-3a,4-diol?
1,2,3,4,5,6,7,7a-octahydroindene-3a,4-diol has a molecular weight of 156.22 g/mol, XLogP of 1.06, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5,6,7,7a-octahydroindene-3a,4-diol is sourced from PubChem (CID 13396648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).