1-[2-acetyl-5-[(4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]-1,3-dihydroinden-2-yl]ethanone

C32H34O5 — CID 102187369

IUPAC1-[2-acetyl-5-[(4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]-1,3-dihydroinden-2-yl]ethanone
SMILESCC(=O)C1(C(C)=O)Cc2ccc(C3C[C@H](Oc4ccc(C)cc4)[C@@H](COc4ccc(C)cc4)O3)cc2C1
InChIInChI=1S/C32H34O5/c1-20-5-11-27(12-6-20)35-19-31-30(36-28-13-7-21(2)8-14-28)16-29(37-31)24-9-10-25-17-32(22(3)33,23(4)34)18-26(25)15-24/h5-15,29-31H,16-19H2,1-4H3/t29?,30-,31+/m0/s1
InChIKeyUAOMOPISTDXZJW-CJZYSFCQSA-N
MW498.62 g/mol
LogP5.92
Rot. Bonds8

About 1-[2-acetyl-5-[(4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]-1,3-dihydroinden-2-yl]ethanone

1-[2-acetyl-5-[(4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]-1,3-dihydroinden-2-yl]ethanone (PubChem CID 102187369) has the molecular formula C32H34O5 and a molecular weight of 498.62 g/mol. Its IUPAC name is 1-[2-acetyl-5-[(4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]-1,3-dihydroinden-2-yl]ethanone.

Molecular Properties

Compound Name1-[2-acetyl-5-[(4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]-1,3-dihydroinden-2-yl]ethanone
PubChem CID102187369
Molecular FormulaC32H34O5
Molecular Weight498.62 g/mol
Exact Mass498.24
IUPAC Name1-[2-acetyl-5-[(4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]-1,3-dihydroinden-2-yl]ethanone
SMILESCC(=O)C1(C(C)=O)Cc2ccc(C3C[C@H](Oc4ccc(C)cc4)[C@@H](COc4ccc(C)cc4)O3)cc2C1
InChIInChI=1S/C32H34O5/c1-20-5-11-27(12-6-20)35-19-31-30(36-28-13-7-21(2)8-14-28)16-29(37-31)24-9-10-25-17-32(22(3)33,23(4)34)18-26(25)15-24/h5-15,29-31H,16-19H2,1-4H3/t29?,30-,31+/m0/s1
InChIKeyUAOMOPISTDXZJW-CJZYSFCQSA-N
XLogP5.92
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.62
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-acetyl-5-[(2R,4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]-1,3-dihydroindene-2-carboxylate
CID 102187373
1-(2-acetyl-5-cyclopenta-2,4-dien-1-yl-1,3-dihydroinden-2-yl)ethanone
CID 101337608
[(2R,3S,5S)-5-(4-methoxyphenyl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 11431092
1-[(2R,4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]triazole-4-carboxylic acid
CID 102467056
2-[(2R,4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]-5-[5-[(2R,4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]thiophen-2-yl]furan
CID 102045264
(5Z)-5-[[(2R,4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]methylidene]furan-2-one
CID 102411756
ethyl 2-acetyl-5-cyclopenta-2,4-dien-1-yl-1,3-dihydroindene-2-carboxylate
CID 12060096
5-methyl-1-[[(2R,4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]methyl]pyrimidine-2,4-dione
CID 10741582
[(2R,3S,5R)-5-(4-fluorophenyl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 11247871
[(2R,3S,5R)-5-(3-bromophenyl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 11720386
dimethyl 5-[(2R,3S,6S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]-1,3-dihydroindene-2,2-dicarboxylate
CID 101367443
1-[1-[(2R,4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]triazol-4-yl]hexan-1-ol
CID 102467054

Frequently Asked Questions

What is the IUPAC name of 1-[2-acetyl-5-[(4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]-1,3-dihydroinden-2-yl]ethanone?
The IUPAC name of 1-[2-acetyl-5-[(4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]-1,3-dihydroinden-2-yl]ethanone (CID 102187369) is 1-[2-acetyl-5-[(4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]-1,3-dihydroinden-2-yl]ethanone.
What is the SMILES notation for 1-[2-acetyl-5-[(4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]-1,3-dihydroinden-2-yl]ethanone?
The canonical SMILES for 1-[2-acetyl-5-[(4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]-1,3-dihydroinden-2-yl]ethanone is CC(=O)C1(C(C)=O)Cc2ccc(C3C[C@H](Oc4ccc(C)cc4)[C@@H](COc4ccc(C)cc4)O3)cc2C1.
What is the InChIKey of 1-[2-acetyl-5-[(4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]-1,3-dihydroinden-2-yl]ethanone?
The InChIKey is UAOMOPISTDXZJW-CJZYSFCQSA-N. The full InChI is InChI=1S/C32H34O5/c1-20-5-11-27(12-6-20)35-19-31-30(36-28-13-7-21(2)8-14-28)16-29(37-31)24-9-10-25-17-32(22(3)33,23(4)34)18-26(25)15-24/h5-15,29-31H,16-19H2,1-4H3/t29?,30-,31+/m0/s1.
What are the key properties of 1-[2-acetyl-5-[(4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]-1,3-dihydroinden-2-yl]ethanone?
1-[2-acetyl-5-[(4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]-1,3-dihydroinden-2-yl]ethanone has a molecular weight of 498.62 g/mol, XLogP of 5.92, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-acetyl-5-[(4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]-1,3-dihydroinden-2-yl]ethanone is sourced from PubChem (CID 102187369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).