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

C21H36O5 — CID 74765961

IUPACcis-ditert-butyl (3R,4S)-3-ethenyl-4-[(2-methylpropan-2-yl)oxy]cyclopentane-1,1-dicarboxylate
SMILESC=C[C@H]1CC(C(=O)OC(C)(C)C)(C(=O)OC(C)(C)C)C[C@@H]1OC(C)(C)C
InChIInChI=1S/C21H36O5/c1-11-14-12-21(16(22)25-19(5,6)7,17(23)26-20(8,9)10)13-15(14)24-18(2,3)4/h11,14-15H,1,12-13H2,2-10H3/t14-,15-/m0/s1
InChIKeyAXNONQQBQLWAKY-GJZGRUSLSA-N
MW368.51 g/mol
LogP4.44
Rot. Bonds4

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

cis-ditert-butyl (3R,4S)-3-ethenyl-4-[(2-methylpropan-2-yl)oxy]cyclopentane-1,1-dicarboxylate (PubChem CID 74765961) has the molecular formula C21H36O5 and a molecular weight of 368.51 g/mol. Its IUPAC name is cis-ditert-butyl (3R,4S)-3-ethenyl-4-[(2-methylpropan-2-yl)oxy]cyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namecis-ditert-butyl (3R,4S)-3-ethenyl-4-[(2-methylpropan-2-yl)oxy]cyclopentane-1,1-dicarboxylate
PubChem CID74765961
Molecular FormulaC21H36O5
Molecular Weight368.51 g/mol
Exact Mass368.26
IUPAC Namecis-ditert-butyl (3R,4S)-3-ethenyl-4-[(2-methylpropan-2-yl)oxy]cyclopentane-1,1-dicarboxylate
SMILESC=C[C@H]1CC(C(=O)OC(C)(C)C)(C(=O)OC(C)(C)C)C[C@@H]1OC(C)(C)C
InChIInChI=1S/C21H36O5/c1-11-14-12-21(16(22)25-19(5,6)7,17(23)26-20(8,9)10)13-15(14)24-18(2,3)4/h11,14-15H,1,12-13H2,2-10H3/t14-,15-/m0/s1
InChIKeyAXNONQQBQLWAKY-GJZGRUSLSA-N
XLogP4.44
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.51
LogP ≤ 54.44
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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Frequently Asked Questions

What is the IUPAC name of cis-ditert-butyl (3R,4S)-3-ethenyl-4-[(2-methylpropan-2-yl)oxy]cyclopentane-1,1-dicarboxylate?
The IUPAC name of cis-ditert-butyl (3R,4S)-3-ethenyl-4-[(2-methylpropan-2-yl)oxy]cyclopentane-1,1-dicarboxylate (CID 74765961) is cis-ditert-butyl (3R,4S)-3-ethenyl-4-[(2-methylpropan-2-yl)oxy]cyclopentane-1,1-dicarboxylate.
What is the SMILES notation for cis-ditert-butyl (3R,4S)-3-ethenyl-4-[(2-methylpropan-2-yl)oxy]cyclopentane-1,1-dicarboxylate?
The canonical SMILES for cis-ditert-butyl (3R,4S)-3-ethenyl-4-[(2-methylpropan-2-yl)oxy]cyclopentane-1,1-dicarboxylate is C=C[C@H]1CC(C(=O)OC(C)(C)C)(C(=O)OC(C)(C)C)C[C@@H]1OC(C)(C)C.
What is the InChIKey of cis-ditert-butyl (3R,4S)-3-ethenyl-4-[(2-methylpropan-2-yl)oxy]cyclopentane-1,1-dicarboxylate?
The InChIKey is AXNONQQBQLWAKY-GJZGRUSLSA-N. The full InChI is InChI=1S/C21H36O5/c1-11-14-12-21(16(22)25-19(5,6)7,17(23)26-20(8,9)10)13-15(14)24-18(2,3)4/h11,14-15H,1,12-13H2,2-10H3/t14-,15-/m0/s1.
What are the key properties of cis-ditert-butyl (3R,4S)-3-ethenyl-4-[(2-methylpropan-2-yl)oxy]cyclopentane-1,1-dicarboxylate?
cis-ditert-butyl (3R,4S)-3-ethenyl-4-[(2-methylpropan-2-yl)oxy]cyclopentane-1,1-dicarboxylate has a molecular weight of 368.51 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-ditert-butyl (3R,4S)-3-ethenyl-4-[(2-methylpropan-2-yl)oxy]cyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 74765961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).