2-O,2-O'-dibenzyl 5-O-methyl (5R)-4,5,7-trimethyl-3,6-dihydro-1H-indene-2,2,5-tricarboxylate

C30H32O6 — CID 101422012

IUPAC2-O,2-O'-dibenzyl 5-O-methyl (5R)-4,5,7-trimethyl-3,6-dihydro-1H-indene-2,2,5-tricarboxylate
SMILESCOC(=O)[C@]1(C)CC(C)=C2CC(C(=O)OCc3ccccc3)(C(=O)OCc3ccccc3)CC2=C1C
InChIInChI=1S/C30H32O6/c1-20-15-29(3,26(31)34-4)21(2)25-17-30(16-24(20)25,27(32)35-18-22-11-7-5-8-12-22)28(33)36-19-23-13-9-6-10-14-23/h5-14H,15-19H2,1-4H3/t29-/m1/s1
InChIKeyXKEVZERXJRJSEU-GDLZYMKVSA-N
MW488.58 g/mol
LogP5.47
Rot. Bonds7

About 2-O,2-O'-dibenzyl 5-O-methyl (5R)-4,5,7-trimethyl-3,6-dihydro-1H-indene-2,2,5-tricarboxylate

2-O,2-O'-dibenzyl 5-O-methyl (5R)-4,5,7-trimethyl-3,6-dihydro-1H-indene-2,2,5-tricarboxylate (PubChem CID 101422012) has the molecular formula C30H32O6 and a molecular weight of 488.58 g/mol. Its IUPAC name is 2-O,2-O'-dibenzyl 5-O-methyl (5R)-4,5,7-trimethyl-3,6-dihydro-1H-indene-2,2,5-tricarboxylate.

Molecular Properties

Compound Name2-O,2-O'-dibenzyl 5-O-methyl (5R)-4,5,7-trimethyl-3,6-dihydro-1H-indene-2,2,5-tricarboxylate
PubChem CID101422012
Molecular FormulaC30H32O6
Molecular Weight488.58 g/mol
Exact Mass488.22
IUPAC Name2-O,2-O'-dibenzyl 5-O-methyl (5R)-4,5,7-trimethyl-3,6-dihydro-1H-indene-2,2,5-tricarboxylate
SMILESCOC(=O)[C@]1(C)CC(C)=C2CC(C(=O)OCc3ccccc3)(C(=O)OCc3ccccc3)CC2=C1C
InChIInChI=1S/C30H32O6/c1-20-15-29(3,26(31)34-4)21(2)25-17-30(16-24(20)25,27(32)35-18-22-11-7-5-8-12-22)28(33)36-19-23-13-9-6-10-14-23/h5-14H,15-19H2,1-4H3/t29-/m1/s1
InChIKeyXKEVZERXJRJSEU-GDLZYMKVSA-N
XLogP5.47
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.58
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-O,2-O'-dibenzyl 5-O-methyl (5R)-4,5,7-trimethyl-3,6-dihydro-1H-indene-2,2,5-tricarboxylate?
The IUPAC name of 2-O,2-O'-dibenzyl 5-O-methyl (5R)-4,5,7-trimethyl-3,6-dihydro-1H-indene-2,2,5-tricarboxylate (CID 101422012) is 2-O,2-O'-dibenzyl 5-O-methyl (5R)-4,5,7-trimethyl-3,6-dihydro-1H-indene-2,2,5-tricarboxylate.
What is the SMILES notation for 2-O,2-O'-dibenzyl 5-O-methyl (5R)-4,5,7-trimethyl-3,6-dihydro-1H-indene-2,2,5-tricarboxylate?
The canonical SMILES for 2-O,2-O'-dibenzyl 5-O-methyl (5R)-4,5,7-trimethyl-3,6-dihydro-1H-indene-2,2,5-tricarboxylate is COC(=O)[C@]1(C)CC(C)=C2CC(C(=O)OCc3ccccc3)(C(=O)OCc3ccccc3)CC2=C1C.
What is the InChIKey of 2-O,2-O'-dibenzyl 5-O-methyl (5R)-4,5,7-trimethyl-3,6-dihydro-1H-indene-2,2,5-tricarboxylate?
The InChIKey is XKEVZERXJRJSEU-GDLZYMKVSA-N. The full InChI is InChI=1S/C30H32O6/c1-20-15-29(3,26(31)34-4)21(2)25-17-30(16-24(20)25,27(32)35-18-22-11-7-5-8-12-22)28(33)36-19-23-13-9-6-10-14-23/h5-14H,15-19H2,1-4H3/t29-/m1/s1.
What are the key properties of 2-O,2-O'-dibenzyl 5-O-methyl (5R)-4,5,7-trimethyl-3,6-dihydro-1H-indene-2,2,5-tricarboxylate?
2-O,2-O'-dibenzyl 5-O-methyl (5R)-4,5,7-trimethyl-3,6-dihydro-1H-indene-2,2,5-tricarboxylate has a molecular weight of 488.58 g/mol, XLogP of 5.47, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O,2-O'-dibenzyl 5-O-methyl (5R)-4,5,7-trimethyl-3,6-dihydro-1H-indene-2,2,5-tricarboxylate is sourced from PubChem (CID 101422012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).