ethyl 2-acetyl-5-[(2R,4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]-1,3-dihydroindene-2-carboxylate

C33H36O6 — CID 102187373

IUPACethyl 2-acetyl-5-[(2R,4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]-1,3-dihydroindene-2-carboxylate
SMILESCCOC(=O)C1(C(C)=O)Cc2ccc([C@H]3C[C@H](Oc4ccc(C)cc4)[C@@H](COc4ccc(C)cc4)O3)cc2C1
InChIInChI=1S/C33H36O6/c1-5-36-32(35)33(23(4)34)18-25-11-10-24(16-26(25)19-33)29-17-30(38-28-14-8-22(3)9-15-28)31(39-29)20-37-27-12-6-21(2)7-13-27/h6-16,29-31H,5,17-20H2,1-4H3/t29-,30+,31-,33?/m1/s1
InChIKeyCNBNOVCXWPVQNY-SZLHHVHRSA-N
MW528.65 g/mol
LogP5.90
Rot. Bonds9

About ethyl 2-acetyl-5-[(2R,4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]-1,3-dihydroindene-2-carboxylate

ethyl 2-acetyl-5-[(2R,4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]-1,3-dihydroindene-2-carboxylate (PubChem CID 102187373) has the molecular formula C33H36O6 and a molecular weight of 528.65 g/mol. Its IUPAC name is ethyl 2-acetyl-5-[(2R,4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]-1,3-dihydroindene-2-carboxylate.

Molecular Properties

Compound Nameethyl 2-acetyl-5-[(2R,4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]-1,3-dihydroindene-2-carboxylate
PubChem CID102187373
Molecular FormulaC33H36O6
Molecular Weight528.65 g/mol
Exact Mass528.25
IUPAC Nameethyl 2-acetyl-5-[(2R,4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]-1,3-dihydroindene-2-carboxylate
SMILESCCOC(=O)C1(C(C)=O)Cc2ccc([C@H]3C[C@H](Oc4ccc(C)cc4)[C@@H](COc4ccc(C)cc4)O3)cc2C1
InChIInChI=1S/C33H36O6/c1-5-36-32(35)33(23(4)34)18-25-11-10-24(16-26(25)19-33)29-17-30(38-28-14-8-22(3)9-15-28)31(39-29)20-37-27-12-6-21(2)7-13-27/h6-16,29-31H,5,17-20H2,1-4H3/t29-,30+,31-,33?/m1/s1
InChIKeyCNBNOVCXWPVQNY-SZLHHVHRSA-N
XLogP5.90
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.65
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[2-acetyl-5-[(4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]-1,3-dihydroinden-2-yl]ethanone
CID 102187369
ethyl 2-acetyl-5-cyclopenta-2,4-dien-1-yl-1,3-dihydroindene-2-carboxylate
CID 12060096
[(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
diethyl 3,5-dihydro-1H-cyclopropa[f]indene-4,4-dicarboxylate
CID 15641549
[(2R,3S,5R)-5-(4-fluorophenyl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 11247871
1-(2-acetyl-5-cyclopenta-2,4-dien-1-yl-1,3-dihydroinden-2-yl)ethanone
CID 101337608
cis-ethyl (1S,2S)-2-[(4-methylphenoxy)methyl]cyclopropane-1-carboxylate
CID 142479617
[(2R,3S,5R)-5-(3-bromophenyl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 11720386
(5Z)-5-[[(2R,4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]methylidene]furan-2-one
CID 102411756
5-methyl-1-[[(2R,4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]methyl]pyrimidine-2,4-dione
CID 10741582

Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetyl-5-[(2R,4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]-1,3-dihydroindene-2-carboxylate?
The IUPAC name of ethyl 2-acetyl-5-[(2R,4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]-1,3-dihydroindene-2-carboxylate (CID 102187373) is ethyl 2-acetyl-5-[(2R,4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]-1,3-dihydroindene-2-carboxylate.
What is the SMILES notation for ethyl 2-acetyl-5-[(2R,4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]-1,3-dihydroindene-2-carboxylate?
The canonical SMILES for ethyl 2-acetyl-5-[(2R,4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]-1,3-dihydroindene-2-carboxylate is CCOC(=O)C1(C(C)=O)Cc2ccc([C@H]3C[C@H](Oc4ccc(C)cc4)[C@@H](COc4ccc(C)cc4)O3)cc2C1.
What is the InChIKey of ethyl 2-acetyl-5-[(2R,4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]-1,3-dihydroindene-2-carboxylate?
The InChIKey is CNBNOVCXWPVQNY-SZLHHVHRSA-N. The full InChI is InChI=1S/C33H36O6/c1-5-36-32(35)33(23(4)34)18-25-11-10-24(16-26(25)19-33)29-17-30(38-28-14-8-22(3)9-15-28)31(39-29)20-37-27-12-6-21(2)7-13-27/h6-16,29-31H,5,17-20H2,1-4H3/t29-,30+,31-,33?/m1/s1.
What are the key properties of ethyl 2-acetyl-5-[(2R,4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]-1,3-dihydroindene-2-carboxylate?
ethyl 2-acetyl-5-[(2R,4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]-1,3-dihydroindene-2-carboxylate has a molecular weight of 528.65 g/mol, XLogP of 5.90, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetyl-5-[(2R,4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]-1,3-dihydroindene-2-carboxylate is sourced from PubChem (CID 102187373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).