7-O-ethyl 2-O,3a-O-dimethyl (3aS,4S,7R,7aS)-4-methyl-1,7a-diphenyl-4,7-dihydro-3H-indene-2,3a,7-tricarboxylate

C29H30O6 — CID 100990360

IUPAC7-O-ethyl 2-O,3a-O-dimethyl (3aS,4S,7R,7aS)-4-methyl-1,7a-diphenyl-4,7-dihydro-3H-indene-2,3a,7-tricarboxylate
SMILESCCOC(=O)[C@@H]1C=C[C@H](C)[C@@]2(C(=O)OC)CC(C(=O)OC)=C(c3ccccc3)[C@@]12c1ccccc1
InChIInChI=1S/C29H30O6/c1-5-35-26(31)23-17-16-19(2)28(27(32)34-4)18-22(25(30)33-3)24(20-12-8-6-9-13-20)29(23,28)21-14-10-7-11-15-21/h6-17,19,23H,5,18H2,1-4H3/t19-,23-,28+,29+/m0/s1
InChIKeyIYIYCHWGFARCFH-YUYPUHHXSA-N
MW474.55 g/mol
LogP4.50
Rot. Bonds6

About 7-O-ethyl 2-O,3a-O-dimethyl (3aS,4S,7R,7aS)-4-methyl-1,7a-diphenyl-4,7-dihydro-3H-indene-2,3a,7-tricarboxylate

7-O-ethyl 2-O,3a-O-dimethyl (3aS,4S,7R,7aS)-4-methyl-1,7a-diphenyl-4,7-dihydro-3H-indene-2,3a,7-tricarboxylate (PubChem CID 100990360) has the molecular formula C29H30O6 and a molecular weight of 474.55 g/mol. Its IUPAC name is 7-O-ethyl 2-O,3a-O-dimethyl (3aS,4S,7R,7aS)-4-methyl-1,7a-diphenyl-4,7-dihydro-3H-indene-2,3a,7-tricarboxylate.

Molecular Properties

Compound Name7-O-ethyl 2-O,3a-O-dimethyl (3aS,4S,7R,7aS)-4-methyl-1,7a-diphenyl-4,7-dihydro-3H-indene-2,3a,7-tricarboxylate
PubChem CID100990360
Molecular FormulaC29H30O6
Molecular Weight474.55 g/mol
Exact Mass474.20
IUPAC Name7-O-ethyl 2-O,3a-O-dimethyl (3aS,4S,7R,7aS)-4-methyl-1,7a-diphenyl-4,7-dihydro-3H-indene-2,3a,7-tricarboxylate
SMILESCCOC(=O)[C@@H]1C=C[C@H](C)[C@@]2(C(=O)OC)CC(C(=O)OC)=C(c3ccccc3)[C@@]12c1ccccc1
InChIInChI=1S/C29H30O6/c1-5-35-26(31)23-17-16-19(2)28(27(32)34-4)18-22(25(30)33-3)24(20-12-8-6-9-13-20)29(23,28)21-14-10-7-11-15-21/h6-17,19,23H,5,18H2,1-4H3/t19-,23-,28+,29+/m0/s1
InChIKeyIYIYCHWGFARCFH-YUYPUHHXSA-N
XLogP4.50
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.55
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

6-O-ethyl 2-O,5-O-dimethyl 8-methyl-3,4-diphenyltricyclo[3.2.1.02,7]oct-3-ene-2,5,6-tricarboxylate
CID 100990354
6-O-ethyl 2-O,5-O-dimethyl (1S,2S,5R,6R,7S,8R)-3,4,8-triphenyltricyclo[3.2.1.02,7]oct-3-ene-2,5,6-tricarboxylate
CID 11800166
3-O,4-O-diethyl 2-O-methyl (2R,3S,4S)-2,5-diphenyl-3,4-dihydropyrrole-2,3,4-tricarboxylate
CID 101355084
tetramethyl 2,5-dimethyl-3,6-diphenylcyclohexa-2,5-diene-1,1,4,4-tetracarboxylate
CID 101226398
2-O-ethyl 3-O,4-O-dimethyl 5-phenyl-2,3-dihydro-1H-pyrrole-2,3,4-tricarboxylate
CID 11845724
cis-ethyl (1R,2R)-2-fluoro-2-phenylcyclopropane-1-carboxylate;methane
CID 158468057
ethyl 4-methyl-2-oxo-6-phenyl-3,4-dihydro-1H-pyridine-5-carboxylate
CID 15011883
diethyl (1R,2S)-3,4,5,6-tetraphenylcyclohexa-3,5-diene-1,2-dicarboxylate
CID 92844906
methyl 7-phenylbicyclo[4.1.0]heptane-7-carboxylate
CID 22084933
cis-ethyl (1R,2S)-2-acetyl-2-phenylcyclopropane-1-carboxylate
CID 90361588
cis-ethyl (1R,2S)-2-carbamoyl-2-phenylcyclopropane-1-carboxylate
CID 121371274
ethyl 1-(2-oxocyclohexyl)-2,3-diphenylcycloprop-2-ene-1-carboxylate
CID 91741060

Frequently Asked Questions

What is the IUPAC name of 7-O-ethyl 2-O,3a-O-dimethyl (3aS,4S,7R,7aS)-4-methyl-1,7a-diphenyl-4,7-dihydro-3H-indene-2,3a,7-tricarboxylate?
The IUPAC name of 7-O-ethyl 2-O,3a-O-dimethyl (3aS,4S,7R,7aS)-4-methyl-1,7a-diphenyl-4,7-dihydro-3H-indene-2,3a,7-tricarboxylate (CID 100990360) is 7-O-ethyl 2-O,3a-O-dimethyl (3aS,4S,7R,7aS)-4-methyl-1,7a-diphenyl-4,7-dihydro-3H-indene-2,3a,7-tricarboxylate.
What is the SMILES notation for 7-O-ethyl 2-O,3a-O-dimethyl (3aS,4S,7R,7aS)-4-methyl-1,7a-diphenyl-4,7-dihydro-3H-indene-2,3a,7-tricarboxylate?
The canonical SMILES for 7-O-ethyl 2-O,3a-O-dimethyl (3aS,4S,7R,7aS)-4-methyl-1,7a-diphenyl-4,7-dihydro-3H-indene-2,3a,7-tricarboxylate is CCOC(=O)[C@@H]1C=C[C@H](C)[C@@]2(C(=O)OC)CC(C(=O)OC)=C(c3ccccc3)[C@@]12c1ccccc1.
What is the InChIKey of 7-O-ethyl 2-O,3a-O-dimethyl (3aS,4S,7R,7aS)-4-methyl-1,7a-diphenyl-4,7-dihydro-3H-indene-2,3a,7-tricarboxylate?
The InChIKey is IYIYCHWGFARCFH-YUYPUHHXSA-N. The full InChI is InChI=1S/C29H30O6/c1-5-35-26(31)23-17-16-19(2)28(27(32)34-4)18-22(25(30)33-3)24(20-12-8-6-9-13-20)29(23,28)21-14-10-7-11-15-21/h6-17,19,23H,5,18H2,1-4H3/t19-,23-,28+,29+/m0/s1.
What are the key properties of 7-O-ethyl 2-O,3a-O-dimethyl (3aS,4S,7R,7aS)-4-methyl-1,7a-diphenyl-4,7-dihydro-3H-indene-2,3a,7-tricarboxylate?
7-O-ethyl 2-O,3a-O-dimethyl (3aS,4S,7R,7aS)-4-methyl-1,7a-diphenyl-4,7-dihydro-3H-indene-2,3a,7-tricarboxylate has a molecular weight of 474.55 g/mol, XLogP of 4.50, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-O-ethyl 2-O,3a-O-dimethyl (3aS,4S,7R,7aS)-4-methyl-1,7a-diphenyl-4,7-dihydro-3H-indene-2,3a,7-tricarboxylate is sourced from PubChem (CID 100990360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).