dibenzyl (6R)-4,7-dimethyl-2'-oxospiro[3,5-dihydro-1H-indene-6,3'-oxolane]-2,2-dicarboxylate

C30H30O6 — CID 101421994

IUPACdibenzyl (6R)-4,7-dimethyl-2'-oxospiro[3,5-dihydro-1H-indene-6,3'-oxolane]-2,2-dicarboxylate
SMILESCC1=C2CC(C(=O)OCc3ccccc3)(C(=O)OCc3ccccc3)CC2=C(C)[C@]2(CCOC2=O)C1
InChIInChI=1S/C30H30O6/c1-20-15-29(13-14-34-26(29)31)21(2)25-17-30(16-24(20)25,27(32)35-18-22-9-5-3-6-10-22)28(33)36-19-23-11-7-4-8-12-23/h3-12H,13-19H2,1-2H3/t29-/m0/s1
InChIKeyUUTJYLLQABDWJS-LJAQVGFWSA-N
MW486.56 g/mol
LogP5.22
Rot. Bonds6

About dibenzyl (6R)-4,7-dimethyl-2'-oxospiro[3,5-dihydro-1H-indene-6,3'-oxolane]-2,2-dicarboxylate

dibenzyl (6R)-4,7-dimethyl-2'-oxospiro[3,5-dihydro-1H-indene-6,3'-oxolane]-2,2-dicarboxylate (PubChem CID 101421994) has the molecular formula C30H30O6 and a molecular weight of 486.56 g/mol. Its IUPAC name is dibenzyl (6R)-4,7-dimethyl-2'-oxospiro[3,5-dihydro-1H-indene-6,3'-oxolane]-2,2-dicarboxylate.

Molecular Properties

Compound Namedibenzyl (6R)-4,7-dimethyl-2'-oxospiro[3,5-dihydro-1H-indene-6,3'-oxolane]-2,2-dicarboxylate
PubChem CID101421994
Molecular FormulaC30H30O6
Molecular Weight486.56 g/mol
Exact Mass486.20
IUPAC Namedibenzyl (6R)-4,7-dimethyl-2'-oxospiro[3,5-dihydro-1H-indene-6,3'-oxolane]-2,2-dicarboxylate
SMILESCC1=C2CC(C(=O)OCc3ccccc3)(C(=O)OCc3ccccc3)CC2=C(C)[C@]2(CCOC2=O)C1
InChIInChI=1S/C30H30O6/c1-20-15-29(13-14-34-26(29)31)21(2)25-17-30(16-24(20)25,27(32)35-18-22-9-5-3-6-10-22)28(33)36-19-23-11-7-4-8-12-23/h3-12H,13-19H2,1-2H3/t29-/m0/s1
InChIKeyUUTJYLLQABDWJS-LJAQVGFWSA-N
XLogP5.22
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.56
LogP ≤ 55.22
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

2-O,2-O'-dibenzyl 5-O-methyl (5R)-4,5,7-trimethyl-3,6-dihydro-1H-indene-2,2,5-tricarboxylate
CID 101422012
1-phenylmethoxycarbonylcyclohexane-1-carboxylic acid
CID 69040282
(3S)-3-methyl-3-(phenylmethoxymethyl)oxolan-2-one
CID 176589467
dibenzyl 1,4-dimethyl-3-oxo-2-phenyl-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate
CID 72712652
ethyl 2-oxo-3-(2-phenylethyl)oxolane-3-carboxylate
CID 22618821
benzyl 1-[(1S)-1-hydroxyethyl]cyclopropane-1-carboxylate
CID 171991539
dibenzyl 5-(4-methoxyphenyl)imino-4,6-bis(trimethylsilyl)-1,3-dihydropentalene-2,2-dicarboxylate
CID 101174400
benzyl 1-ethoxy-4-methylidenecyclohexane-1-carboxylate
CID 90353865
1-O-benzyl 1-O'-(iodomethyl) cyclobutane-1,1-dicarboxylate
CID 102602708
benzyl (4S)-4-methyl-2-oxo-1,3-dioxolane-4-carboxylate
CID 67253255
benzyl (4R)-2-oxo-4-propan-2-yl-1,3-oxazolidine-4-carboxylate
CID 11529058
dibenzyl 1,3,6-trimethylazepane-3,6-dicarboxylate
CID 167239709

Frequently Asked Questions

What is the IUPAC name of dibenzyl (6R)-4,7-dimethyl-2'-oxospiro[3,5-dihydro-1H-indene-6,3'-oxolane]-2,2-dicarboxylate?
The IUPAC name of dibenzyl (6R)-4,7-dimethyl-2'-oxospiro[3,5-dihydro-1H-indene-6,3'-oxolane]-2,2-dicarboxylate (CID 101421994) is dibenzyl (6R)-4,7-dimethyl-2'-oxospiro[3,5-dihydro-1H-indene-6,3'-oxolane]-2,2-dicarboxylate.
What is the SMILES notation for dibenzyl (6R)-4,7-dimethyl-2'-oxospiro[3,5-dihydro-1H-indene-6,3'-oxolane]-2,2-dicarboxylate?
The canonical SMILES for dibenzyl (6R)-4,7-dimethyl-2'-oxospiro[3,5-dihydro-1H-indene-6,3'-oxolane]-2,2-dicarboxylate is CC1=C2CC(C(=O)OCc3ccccc3)(C(=O)OCc3ccccc3)CC2=C(C)[C@]2(CCOC2=O)C1.
What is the InChIKey of dibenzyl (6R)-4,7-dimethyl-2'-oxospiro[3,5-dihydro-1H-indene-6,3'-oxolane]-2,2-dicarboxylate?
The InChIKey is UUTJYLLQABDWJS-LJAQVGFWSA-N. The full InChI is InChI=1S/C30H30O6/c1-20-15-29(13-14-34-26(29)31)21(2)25-17-30(16-24(20)25,27(32)35-18-22-9-5-3-6-10-22)28(33)36-19-23-11-7-4-8-12-23/h3-12H,13-19H2,1-2H3/t29-/m0/s1.
What are the key properties of dibenzyl (6R)-4,7-dimethyl-2'-oxospiro[3,5-dihydro-1H-indene-6,3'-oxolane]-2,2-dicarboxylate?
dibenzyl (6R)-4,7-dimethyl-2'-oxospiro[3,5-dihydro-1H-indene-6,3'-oxolane]-2,2-dicarboxylate has a molecular weight of 486.56 g/mol, XLogP of 5.22, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl (6R)-4,7-dimethyl-2'-oxospiro[3,5-dihydro-1H-indene-6,3'-oxolane]-2,2-dicarboxylate is sourced from PubChem (CID 101421994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).