2-O-benzyl 1-O-tert-butyl (2R)-cyclopentane-1,2-dicarboxylate;4,4-dimethylhex-1-ene

C26H40O4 — CID 90764767

IUPAC2-O-benzyl 1-O-tert-butyl (2R)-cyclopentane-1,2-dicarboxylate;4,4-dimethylhex-1-ene
SMILESC=CCC(C)(C)CC.CC(C)(C)OC(=O)C1CCC[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C18H24O4.C8H16/c1-18(2,3)22-17(20)15-11-7-10-14(15)16(19)21-12-13-8-5-4-6-9-13;1-5-7-8(3,4)6-2/h4-6,8-9,14-15H,7,10-12H2,1-3H3;5H,1,6-7H2,2-4H3/t14-,15?;/m1./s1
InChIKeyIVOAQMLMFVQJFG-FUISWZMFSA-N
MW416.60 g/mol
LogP6.49
Rot. Bonds7

About 2-O-benzyl 1-O-tert-butyl (2R)-cyclopentane-1,2-dicarboxylate;4,4-dimethylhex-1-ene

2-O-benzyl 1-O-tert-butyl (2R)-cyclopentane-1,2-dicarboxylate;4,4-dimethylhex-1-ene (PubChem CID 90764767) has the molecular formula C26H40O4 and a molecular weight of 416.60 g/mol. Its IUPAC name is 2-O-benzyl 1-O-tert-butyl (2R)-cyclopentane-1,2-dicarboxylate;4,4-dimethylhex-1-ene.

Molecular Properties

Compound Name2-O-benzyl 1-O-tert-butyl (2R)-cyclopentane-1,2-dicarboxylate;4,4-dimethylhex-1-ene
PubChem CID90764767
Molecular FormulaC26H40O4
Molecular Weight416.60 g/mol
Exact Mass416.29
IUPAC Name2-O-benzyl 1-O-tert-butyl (2R)-cyclopentane-1,2-dicarboxylate;4,4-dimethylhex-1-ene
SMILESC=CCC(C)(C)CC.CC(C)(C)OC(=O)C1CCC[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C18H24O4.C8H16/c1-18(2,3)22-17(20)15-11-7-10-14(15)16(19)21-12-13-8-5-4-6-9-13;1-5-7-8(3,4)6-2/h4-6,8-9,14-15H,7,10-12H2,1-3H3;5H,1,6-7H2,2-4H3/t14-,15?;/m1./s1
InChIKeyIVOAQMLMFVQJFG-FUISWZMFSA-N
XLogP6.49
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.60
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-O-benzyl 1-O-tert-butyl (2R)-cyclopentane-1,2-dicarboxylate;4,4-dimethylhex-1-ene with MolForge

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Related Compounds

2-O-benzyl 1-O-ethyl cyclohexane-1,2-dicarboxylate
CID 138567000
4-O-benzyl 1-O,3-O-ditert-butyl (3R,4R)-pyrrolidine-1,3,4-tricarboxylate;ethane
CID 90773758
4-O-benzyl 1-O,3-O-ditert-butyl (3R,4R)-pyrrolidine-1,3,4-tricarboxylate
CID 59066098
1-O-benzyl 2-O-(2-hydroxy-2-methylpropanoyl) cyclohexane-1,2-dicarboxylate
CID 129196194
1-O-benzyl 3-O-tert-butyl 2-aminopyrrolidine-1,3-dicarboxylate
CID 53442652
cis-benzyl (1S,2R)-2-aminocyclopentane-1-carboxylate;hydrochloride
CID 163396077
2-O-benzyl 4-O-tert-butyl (2S,4R)-1-benzylazetidine-2,4-dicarboxylate
CID 14654390
benzyl 2-(1,1-difluoroethyl)cyclopropane-1-carboxylate
CID 175348269
2-O,5-O-dibenzyl 1-O-tert-butyl pyrrolidine-1,2,5-tricarboxylate
CID 134230843
trans-benzyl (1S,2S)-2-(2,5-dioxopyrrol-1-yl)cyclopentane-1-carboxylate
CID 66881534
1-O-benzyl 2-O-(3-hydroxybutan-2-yl) cyclohexane-1,2-dicarboxylate
CID 129196193
trans-1-O-tert-butyl 2-O-methyl (1R,2R)-cyclopentane-1,2-dicarboxylate
CID 70286212

Frequently Asked Questions

What is the IUPAC name of 2-O-benzyl 1-O-tert-butyl (2R)-cyclopentane-1,2-dicarboxylate;4,4-dimethylhex-1-ene?
The IUPAC name of 2-O-benzyl 1-O-tert-butyl (2R)-cyclopentane-1,2-dicarboxylate;4,4-dimethylhex-1-ene (CID 90764767) is 2-O-benzyl 1-O-tert-butyl (2R)-cyclopentane-1,2-dicarboxylate;4,4-dimethylhex-1-ene.
What is the SMILES notation for 2-O-benzyl 1-O-tert-butyl (2R)-cyclopentane-1,2-dicarboxylate;4,4-dimethylhex-1-ene?
The canonical SMILES for 2-O-benzyl 1-O-tert-butyl (2R)-cyclopentane-1,2-dicarboxylate;4,4-dimethylhex-1-ene is C=CCC(C)(C)CC.CC(C)(C)OC(=O)C1CCC[C@H]1C(=O)OCc1ccccc1.
What is the InChIKey of 2-O-benzyl 1-O-tert-butyl (2R)-cyclopentane-1,2-dicarboxylate;4,4-dimethylhex-1-ene?
The InChIKey is IVOAQMLMFVQJFG-FUISWZMFSA-N. The full InChI is InChI=1S/C18H24O4.C8H16/c1-18(2,3)22-17(20)15-11-7-10-14(15)16(19)21-12-13-8-5-4-6-9-13;1-5-7-8(3,4)6-2/h4-6,8-9,14-15H,7,10-12H2,1-3H3;5H,1,6-7H2,2-4H3/t14-,15?;/m1./s1.
What are the key properties of 2-O-benzyl 1-O-tert-butyl (2R)-cyclopentane-1,2-dicarboxylate;4,4-dimethylhex-1-ene?
2-O-benzyl 1-O-tert-butyl (2R)-cyclopentane-1,2-dicarboxylate;4,4-dimethylhex-1-ene has a molecular weight of 416.60 g/mol, XLogP of 6.49, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-benzyl 1-O-tert-butyl (2R)-cyclopentane-1,2-dicarboxylate;4,4-dimethylhex-1-ene is sourced from PubChem (CID 90764767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).