5-(1,2,3,4,5,6,7,7a-octahydroinden-3a-yl)-3-hydroxy-5-methyloxolan-2-one

C14H22O3 — CID 18436234

IUPAC5-(1,2,3,4,5,6,7,7a-octahydroinden-3a-yl)-3-hydroxy-5-methyloxolan-2-one
SMILESCC1(C23CCCCC2CCC3)CC(O)C(=O)O1
InChIInChI=1S/C14H22O3/c1-13(9-11(15)12(16)17-13)14-7-3-2-5-10(14)6-4-8-14/h10-11,15H,2-9H2,1H3
InChIKeyABVLXLRZJREEJG-UHFFFAOYSA-N
MW238.33 g/mol
LogP2.41
Rot. Bonds1

About 5-(1,2,3,4,5,6,7,7a-octahydroinden-3a-yl)-3-hydroxy-5-methyloxolan-2-one

5-(1,2,3,4,5,6,7,7a-octahydroinden-3a-yl)-3-hydroxy-5-methyloxolan-2-one (PubChem CID 18436234) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is 5-(1,2,3,4,5,6,7,7a-octahydroinden-3a-yl)-3-hydroxy-5-methyloxolan-2-one.

Molecular Properties

Compound Name5-(1,2,3,4,5,6,7,7a-octahydroinden-3a-yl)-3-hydroxy-5-methyloxolan-2-one
PubChem CID18436234
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name5-(1,2,3,4,5,6,7,7a-octahydroinden-3a-yl)-3-hydroxy-5-methyloxolan-2-one
SMILESCC1(C23CCCCC2CCC3)CC(O)C(=O)O1
InChIInChI=1S/C14H22O3/c1-13(9-11(15)12(16)17-13)14-7-3-2-5-10(14)6-4-8-14/h10-11,15H,2-9H2,1H3
InChIKeyABVLXLRZJREEJG-UHFFFAOYSA-N
XLogP2.41
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(1,2,3,4,5,6,7,7a-octahydroinden-3a-yl)-3-hydroxy-5-methyloxolan-2-one?
The IUPAC name of 5-(1,2,3,4,5,6,7,7a-octahydroinden-3a-yl)-3-hydroxy-5-methyloxolan-2-one (CID 18436234) is 5-(1,2,3,4,5,6,7,7a-octahydroinden-3a-yl)-3-hydroxy-5-methyloxolan-2-one.
What is the SMILES notation for 5-(1,2,3,4,5,6,7,7a-octahydroinden-3a-yl)-3-hydroxy-5-methyloxolan-2-one?
The canonical SMILES for 5-(1,2,3,4,5,6,7,7a-octahydroinden-3a-yl)-3-hydroxy-5-methyloxolan-2-one is CC1(C23CCCCC2CCC3)CC(O)C(=O)O1.
What is the InChIKey of 5-(1,2,3,4,5,6,7,7a-octahydroinden-3a-yl)-3-hydroxy-5-methyloxolan-2-one?
The InChIKey is ABVLXLRZJREEJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3/c1-13(9-11(15)12(16)17-13)14-7-3-2-5-10(14)6-4-8-14/h10-11,15H,2-9H2,1H3.
What are the key properties of 5-(1,2,3,4,5,6,7,7a-octahydroinden-3a-yl)-3-hydroxy-5-methyloxolan-2-one?
5-(1,2,3,4,5,6,7,7a-octahydroinden-3a-yl)-3-hydroxy-5-methyloxolan-2-one has a molecular weight of 238.33 g/mol, XLogP of 2.41, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,2,3,4,5,6,7,7a-octahydroinden-3a-yl)-3-hydroxy-5-methyloxolan-2-one is sourced from PubChem (CID 18436234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).