cis-dibenzyl (3R,4S)-3-ethenyl-4-[(2-methylpropan-2-yl)oxy]cyclopentane-1,1-dicarboxylate

C27H32O5 — CID 74765974

IUPACcis-dibenzyl (3R,4S)-3-ethenyl-4-[(2-methylpropan-2-yl)oxy]cyclopentane-1,1-dicarboxylate
SMILESC=C[C@H]1CC(C(=O)OCc2ccccc2)(C(=O)OCc2ccccc2)C[C@@H]1OC(C)(C)C
InChIInChI=1S/C27H32O5/c1-5-22-16-27(17-23(22)32-26(2,3)4,24(28)30-18-20-12-8-6-9-13-20)25(29)31-19-21-14-10-7-11-15-21/h5-15,22-23H,1,16-19H2,2-4H3/t22-,23-/m0/s1
InChIKeyMYSNYRYGYPBOIM-GOTSBHOMSA-N
MW436.55 g/mol
LogP5.24
Rot. Bonds8

About cis-dibenzyl (3R,4S)-3-ethenyl-4-[(2-methylpropan-2-yl)oxy]cyclopentane-1,1-dicarboxylate

cis-dibenzyl (3R,4S)-3-ethenyl-4-[(2-methylpropan-2-yl)oxy]cyclopentane-1,1-dicarboxylate (PubChem CID 74765974) has the molecular formula C27H32O5 and a molecular weight of 436.55 g/mol. Its IUPAC name is cis-dibenzyl (3R,4S)-3-ethenyl-4-[(2-methylpropan-2-yl)oxy]cyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namecis-dibenzyl (3R,4S)-3-ethenyl-4-[(2-methylpropan-2-yl)oxy]cyclopentane-1,1-dicarboxylate
PubChem CID74765974
Molecular FormulaC27H32O5
Molecular Weight436.55 g/mol
Exact Mass436.22
IUPAC Namecis-dibenzyl (3R,4S)-3-ethenyl-4-[(2-methylpropan-2-yl)oxy]cyclopentane-1,1-dicarboxylate
SMILESC=C[C@H]1CC(C(=O)OCc2ccccc2)(C(=O)OCc2ccccc2)C[C@@H]1OC(C)(C)C
InChIInChI=1S/C27H32O5/c1-5-22-16-27(17-23(22)32-26(2,3)4,24(28)30-18-20-12-8-6-9-13-20)25(29)31-19-21-14-10-7-11-15-21/h5-15,22-23H,1,16-19H2,2-4H3/t22-,23-/m0/s1
InChIKeyMYSNYRYGYPBOIM-GOTSBHOMSA-N
XLogP5.24
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.55
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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diethyl (4Z)-4-benzylidene-2-phenyloxolane-3,3-dicarboxylate
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diethyl (4Z)-2-phenyl-4-[(E)-3-phenylprop-2-enylidene]oxolane-3,3-dicarboxylate
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diethyl (4Z)-4-benzylidene-5,5-dimethyl-2-phenyloxolane-3,3-dicarboxylate
CID 10835291
cis-dibenzyl (3S,4S)-3-(hydroxymethyl)-4-methylcyclopentane-1,1-dicarboxylate
CID 10894241
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CID 11560592
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dimethyl (2R,5R)-2,5-diphenyloxolane-3,3-dicarboxylate
CID 12173850
Methyl 3-oxo-8-phenylmethoxy-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate
CID 14917439
(1R,5S,7S,9S,11R,13S)-13-(Benzyloxy)-7-methoxy-9-methyl-5-propyl-4,15-dioxabicyclo[9.3.1]pentadecan-3-one
CID 24794388
(5R,8S,9R)-9-hydroxy-8-(2-hydroxypropan-2-yl)-9-(2-phenylmethoxyethyl)-2-oxaspiro[4.4]nonan-1-one
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Frequently Asked Questions

What is the IUPAC name of cis-dibenzyl (3R,4S)-3-ethenyl-4-[(2-methylpropan-2-yl)oxy]cyclopentane-1,1-dicarboxylate?
The IUPAC name of cis-dibenzyl (3R,4S)-3-ethenyl-4-[(2-methylpropan-2-yl)oxy]cyclopentane-1,1-dicarboxylate (CID 74765974) is cis-dibenzyl (3R,4S)-3-ethenyl-4-[(2-methylpropan-2-yl)oxy]cyclopentane-1,1-dicarboxylate.
What is the SMILES notation for cis-dibenzyl (3R,4S)-3-ethenyl-4-[(2-methylpropan-2-yl)oxy]cyclopentane-1,1-dicarboxylate?
The canonical SMILES for cis-dibenzyl (3R,4S)-3-ethenyl-4-[(2-methylpropan-2-yl)oxy]cyclopentane-1,1-dicarboxylate is C=C[C@H]1CC(C(=O)OCc2ccccc2)(C(=O)OCc2ccccc2)C[C@@H]1OC(C)(C)C.
What is the InChIKey of cis-dibenzyl (3R,4S)-3-ethenyl-4-[(2-methylpropan-2-yl)oxy]cyclopentane-1,1-dicarboxylate?
The InChIKey is MYSNYRYGYPBOIM-GOTSBHOMSA-N. The full InChI is InChI=1S/C27H32O5/c1-5-22-16-27(17-23(22)32-26(2,3)4,24(28)30-18-20-12-8-6-9-13-20)25(29)31-19-21-14-10-7-11-15-21/h5-15,22-23H,1,16-19H2,2-4H3/t22-,23-/m0/s1.
What are the key properties of cis-dibenzyl (3R,4S)-3-ethenyl-4-[(2-methylpropan-2-yl)oxy]cyclopentane-1,1-dicarboxylate?
cis-dibenzyl (3R,4S)-3-ethenyl-4-[(2-methylpropan-2-yl)oxy]cyclopentane-1,1-dicarboxylate has a molecular weight of 436.55 g/mol, XLogP of 5.24, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-dibenzyl (3R,4S)-3-ethenyl-4-[(2-methylpropan-2-yl)oxy]cyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 74765974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).