cis-methyl (3R,4S)-1-(cyclohexanecarbonyl)-3-ethenyl-4-[(2-methylpropan-2-yl)oxy]cyclopentane-1-carboxylate

C20H32O4 — CID 74765960

IUPACcis-methyl (3R,4S)-1-(cyclohexanecarbonyl)-3-ethenyl-4-[(2-methylpropan-2-yl)oxy]cyclopentane-1-carboxylate
SMILESC=C[C@H]1CC(C(=O)OC)(C(=O)C2CCCCC2)C[C@@H]1OC(C)(C)C
InChIInChI=1S/C20H32O4/c1-6-14-12-20(18(22)23-5,13-16(14)24-19(2,3)4)17(21)15-10-8-7-9-11-15/h6,14-16H,1,7-13H2,2-5H3/t14-,16-,20?/m0/s1
InChIKeyICAHEZVMPFQJET-UIYGFSLZSA-N
MW336.47 g/mol
LogP4.07
Rot. Bonds5

About cis-methyl (3R,4S)-1-(cyclohexanecarbonyl)-3-ethenyl-4-[(2-methylpropan-2-yl)oxy]cyclopentane-1-carboxylate

cis-methyl (3R,4S)-1-(cyclohexanecarbonyl)-3-ethenyl-4-[(2-methylpropan-2-yl)oxy]cyclopentane-1-carboxylate (PubChem CID 74765960) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is cis-methyl (3R,4S)-1-(cyclohexanecarbonyl)-3-ethenyl-4-[(2-methylpropan-2-yl)oxy]cyclopentane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (3R,4S)-1-(cyclohexanecarbonyl)-3-ethenyl-4-[(2-methylpropan-2-yl)oxy]cyclopentane-1-carboxylate
PubChem CID74765960
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Namecis-methyl (3R,4S)-1-(cyclohexanecarbonyl)-3-ethenyl-4-[(2-methylpropan-2-yl)oxy]cyclopentane-1-carboxylate
SMILESC=C[C@H]1CC(C(=O)OC)(C(=O)C2CCCCC2)C[C@@H]1OC(C)(C)C
InChIInChI=1S/C20H32O4/c1-6-14-12-20(18(22)23-5,13-16(14)24-19(2,3)4)17(21)15-10-8-7-9-11-15/h6,14-16H,1,7-13H2,2-5H3/t14-,16-,20?/m0/s1
InChIKeyICAHEZVMPFQJET-UIYGFSLZSA-N
XLogP4.07
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-methyl (3R,4S)-1-(cyclohexanecarbonyl)-3-ethenyl-4-[(2-methylpropan-2-yl)oxy]cyclopentane-1-carboxylate?
The IUPAC name of cis-methyl (3R,4S)-1-(cyclohexanecarbonyl)-3-ethenyl-4-[(2-methylpropan-2-yl)oxy]cyclopentane-1-carboxylate (CID 74765960) is cis-methyl (3R,4S)-1-(cyclohexanecarbonyl)-3-ethenyl-4-[(2-methylpropan-2-yl)oxy]cyclopentane-1-carboxylate.
What is the SMILES notation for cis-methyl (3R,4S)-1-(cyclohexanecarbonyl)-3-ethenyl-4-[(2-methylpropan-2-yl)oxy]cyclopentane-1-carboxylate?
The canonical SMILES for cis-methyl (3R,4S)-1-(cyclohexanecarbonyl)-3-ethenyl-4-[(2-methylpropan-2-yl)oxy]cyclopentane-1-carboxylate is C=C[C@H]1CC(C(=O)OC)(C(=O)C2CCCCC2)C[C@@H]1OC(C)(C)C.
What is the InChIKey of cis-methyl (3R,4S)-1-(cyclohexanecarbonyl)-3-ethenyl-4-[(2-methylpropan-2-yl)oxy]cyclopentane-1-carboxylate?
The InChIKey is ICAHEZVMPFQJET-UIYGFSLZSA-N. The full InChI is InChI=1S/C20H32O4/c1-6-14-12-20(18(22)23-5,13-16(14)24-19(2,3)4)17(21)15-10-8-7-9-11-15/h6,14-16H,1,7-13H2,2-5H3/t14-,16-,20?/m0/s1.
What are the key properties of cis-methyl (3R,4S)-1-(cyclohexanecarbonyl)-3-ethenyl-4-[(2-methylpropan-2-yl)oxy]cyclopentane-1-carboxylate?
cis-methyl (3R,4S)-1-(cyclohexanecarbonyl)-3-ethenyl-4-[(2-methylpropan-2-yl)oxy]cyclopentane-1-carboxylate has a molecular weight of 336.47 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (3R,4S)-1-(cyclohexanecarbonyl)-3-ethenyl-4-[(2-methylpropan-2-yl)oxy]cyclopentane-1-carboxylate is sourced from PubChem (CID 74765960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).