2-(1-hydroxyethyl)-7-methoxy-2,3,3a,7a-tetrahydroinden-1-one

C12H16O3 — CID 143919550

IUPAC2-(1-hydroxyethyl)-7-methoxy-2,3,3a,7a-tetrahydroinden-1-one
SMILESCOC1=CC=CC2CC(C(C)O)C(=O)C12
InChIInChI=1S/C12H16O3/c1-7(13)9-6-8-4-3-5-10(15-2)11(8)12(9)14/h3-5,7-9,11,13H,6H2,1-2H3
InChIKeyLKWSNYNKYJHCBU-UHFFFAOYSA-N
MW208.26 g/mol
LogP1.29
Rot. Bonds2

About 2-(1-hydroxyethyl)-7-methoxy-2,3,3a,7a-tetrahydroinden-1-one

2-(1-hydroxyethyl)-7-methoxy-2,3,3a,7a-tetrahydroinden-1-one (PubChem CID 143919550) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is 2-(1-hydroxyethyl)-7-methoxy-2,3,3a,7a-tetrahydroinden-1-one.

Molecular Properties

Compound Name2-(1-hydroxyethyl)-7-methoxy-2,3,3a,7a-tetrahydroinden-1-one
PubChem CID143919550
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name2-(1-hydroxyethyl)-7-methoxy-2,3,3a,7a-tetrahydroinden-1-one
SMILESCOC1=CC=CC2CC(C(C)O)C(=O)C12
InChIInChI=1S/C12H16O3/c1-7(13)9-6-8-4-3-5-10(15-2)11(8)12(9)14/h3-5,7-9,11,13H,6H2,1-2H3
InChIKeyLKWSNYNKYJHCBU-UHFFFAOYSA-N
XLogP1.29
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxyethyl)-7-methoxy-2,3,3a,7a-tetrahydroinden-1-one?
The IUPAC name of 2-(1-hydroxyethyl)-7-methoxy-2,3,3a,7a-tetrahydroinden-1-one (CID 143919550) is 2-(1-hydroxyethyl)-7-methoxy-2,3,3a,7a-tetrahydroinden-1-one.
What is the SMILES notation for 2-(1-hydroxyethyl)-7-methoxy-2,3,3a,7a-tetrahydroinden-1-one?
The canonical SMILES for 2-(1-hydroxyethyl)-7-methoxy-2,3,3a,7a-tetrahydroinden-1-one is COC1=CC=CC2CC(C(C)O)C(=O)C12.
What is the InChIKey of 2-(1-hydroxyethyl)-7-methoxy-2,3,3a,7a-tetrahydroinden-1-one?
The InChIKey is LKWSNYNKYJHCBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-7(13)9-6-8-4-3-5-10(15-2)11(8)12(9)14/h3-5,7-9,11,13H,6H2,1-2H3.
What are the key properties of 2-(1-hydroxyethyl)-7-methoxy-2,3,3a,7a-tetrahydroinden-1-one?
2-(1-hydroxyethyl)-7-methoxy-2,3,3a,7a-tetrahydroinden-1-one has a molecular weight of 208.26 g/mol, XLogP of 1.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxyethyl)-7-methoxy-2,3,3a,7a-tetrahydroinden-1-one is sourced from PubChem (CID 143919550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).