[7-(4-hydroxy-3-propan-2-ylphenoxy)-6-methyl-2,3-dihydro-1H-inden-4-yl] 2-hydroxyacetate

C21H24O5 — CID 91355858

IUPAC[7-(4-hydroxy-3-propan-2-ylphenoxy)-6-methyl-2,3-dihydro-1H-inden-4-yl] 2-hydroxyacetate
SMILESCc1cc(OC(=O)CO)c2c(c1Oc1ccc(O)c(C(C)C)c1)CCC2
InChIInChI=1S/C21H24O5/c1-12(2)17-10-14(7-8-18(17)23)25-21-13(3)9-19(26-20(24)11-22)15-5-4-6-16(15)21/h7-10,12,22-23H,4-6,11H2,1-3H3
InChIKeyXKZAHDSTPRAYKR-UHFFFAOYSA-N
MW356.42 g/mol
LogP4.00
Rot. Bonds5

About [7-(4-hydroxy-3-propan-2-ylphenoxy)-6-methyl-2,3-dihydro-1H-inden-4-yl] 2-hydroxyacetate

[7-(4-hydroxy-3-propan-2-ylphenoxy)-6-methyl-2,3-dihydro-1H-inden-4-yl] 2-hydroxyacetate (PubChem CID 91355858) has the molecular formula C21H24O5 and a molecular weight of 356.42 g/mol. Its IUPAC name is [7-(4-hydroxy-3-propan-2-ylphenoxy)-6-methyl-2,3-dihydro-1H-inden-4-yl] 2-hydroxyacetate.

Molecular Properties

Compound Name[7-(4-hydroxy-3-propan-2-ylphenoxy)-6-methyl-2,3-dihydro-1H-inden-4-yl] 2-hydroxyacetate
PubChem CID91355858
Molecular FormulaC21H24O5
Molecular Weight356.42 g/mol
Exact Mass356.16
IUPAC Name[7-(4-hydroxy-3-propan-2-ylphenoxy)-6-methyl-2,3-dihydro-1H-inden-4-yl] 2-hydroxyacetate
SMILESCc1cc(OC(=O)CO)c2c(c1Oc1ccc(O)c(C(C)C)c1)CCC2
InChIInChI=1S/C21H24O5/c1-12(2)17-10-14(7-8-18(17)23)25-21-13(3)9-19(26-20(24)11-22)15-5-4-6-16(15)21/h7-10,12,22-23H,4-6,11H2,1-3H3
InChIKeyXKZAHDSTPRAYKR-UHFFFAOYSA-N
XLogP4.00
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [7-(4-hydroxy-3-propan-2-ylphenoxy)-6-methyl-2,3-dihydro-1H-inden-4-yl] 2-hydroxyacetate?
The IUPAC name of [7-(4-hydroxy-3-propan-2-ylphenoxy)-6-methyl-2,3-dihydro-1H-inden-4-yl] 2-hydroxyacetate (CID 91355858) is [7-(4-hydroxy-3-propan-2-ylphenoxy)-6-methyl-2,3-dihydro-1H-inden-4-yl] 2-hydroxyacetate.
What is the SMILES notation for [7-(4-hydroxy-3-propan-2-ylphenoxy)-6-methyl-2,3-dihydro-1H-inden-4-yl] 2-hydroxyacetate?
The canonical SMILES for [7-(4-hydroxy-3-propan-2-ylphenoxy)-6-methyl-2,3-dihydro-1H-inden-4-yl] 2-hydroxyacetate is Cc1cc(OC(=O)CO)c2c(c1Oc1ccc(O)c(C(C)C)c1)CCC2.
What is the InChIKey of [7-(4-hydroxy-3-propan-2-ylphenoxy)-6-methyl-2,3-dihydro-1H-inden-4-yl] 2-hydroxyacetate?
The InChIKey is XKZAHDSTPRAYKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O5/c1-12(2)17-10-14(7-8-18(17)23)25-21-13(3)9-19(26-20(24)11-22)15-5-4-6-16(15)21/h7-10,12,22-23H,4-6,11H2,1-3H3.
What are the key properties of [7-(4-hydroxy-3-propan-2-ylphenoxy)-6-methyl-2,3-dihydro-1H-inden-4-yl] 2-hydroxyacetate?
[7-(4-hydroxy-3-propan-2-ylphenoxy)-6-methyl-2,3-dihydro-1H-inden-4-yl] 2-hydroxyacetate has a molecular weight of 356.42 g/mol, XLogP of 4.00, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(4-hydroxy-3-propan-2-ylphenoxy)-6-methyl-2,3-dihydro-1H-inden-4-yl] 2-hydroxyacetate is sourced from PubChem (CID 91355858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).