methyl (1S,3aS,6aR)-1-(cyclopropanecarbonyl)-1,3a,4,5,6,6a-hexahydropentalene-2-carboxylate

C14H18O3 — CID 11230054

IUPACmethyl (1S,3aS,6aR)-1-(cyclopropanecarbonyl)-1,3a,4,5,6,6a-hexahydropentalene-2-carboxylate
SMILESCOC(=O)C1=C[C@H]2CCC[C@H]2[C@@H]1C(=O)C1CC1
InChIInChI=1S/C14H18O3/c1-17-14(16)11-7-9-3-2-4-10(9)12(11)13(15)8-5-6-8/h7-10,12H,2-6H2,1H3/t9-,10-,12+/m1/s1
InChIKeyWLCREKLKPWDNOV-FOGDFJRCSA-N
MW234.29 g/mol
LogP2.11
Rot. Bonds3

About methyl (1S,3aS,6aR)-1-(cyclopropanecarbonyl)-1,3a,4,5,6,6a-hexahydropentalene-2-carboxylate

methyl (1S,3aS,6aR)-1-(cyclopropanecarbonyl)-1,3a,4,5,6,6a-hexahydropentalene-2-carboxylate (PubChem CID 11230054) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is methyl (1S,3aS,6aR)-1-(cyclopropanecarbonyl)-1,3a,4,5,6,6a-hexahydropentalene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3aS,6aR)-1-(cyclopropanecarbonyl)-1,3a,4,5,6,6a-hexahydropentalene-2-carboxylate
PubChem CID11230054
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Namemethyl (1S,3aS,6aR)-1-(cyclopropanecarbonyl)-1,3a,4,5,6,6a-hexahydropentalene-2-carboxylate
SMILESCOC(=O)C1=C[C@H]2CCC[C@H]2[C@@H]1C(=O)C1CC1
InChIInChI=1S/C14H18O3/c1-17-14(16)11-7-9-3-2-4-10(9)12(11)13(15)8-5-6-8/h7-10,12H,2-6H2,1H3/t9-,10-,12+/m1/s1
InChIKeyWLCREKLKPWDNOV-FOGDFJRCSA-N
XLogP2.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,3aS,6aR)-1-(cyclopropanecarbonyl)-1,3a,4,5,6,6a-hexahydropentalene-2-carboxylate?
The IUPAC name of methyl (1S,3aS,6aR)-1-(cyclopropanecarbonyl)-1,3a,4,5,6,6a-hexahydropentalene-2-carboxylate (CID 11230054) is methyl (1S,3aS,6aR)-1-(cyclopropanecarbonyl)-1,3a,4,5,6,6a-hexahydropentalene-2-carboxylate.
What is the SMILES notation for methyl (1S,3aS,6aR)-1-(cyclopropanecarbonyl)-1,3a,4,5,6,6a-hexahydropentalene-2-carboxylate?
The canonical SMILES for methyl (1S,3aS,6aR)-1-(cyclopropanecarbonyl)-1,3a,4,5,6,6a-hexahydropentalene-2-carboxylate is COC(=O)C1=C[C@H]2CCC[C@H]2[C@@H]1C(=O)C1CC1.
What is the InChIKey of methyl (1S,3aS,6aR)-1-(cyclopropanecarbonyl)-1,3a,4,5,6,6a-hexahydropentalene-2-carboxylate?
The InChIKey is WLCREKLKPWDNOV-FOGDFJRCSA-N. The full InChI is InChI=1S/C14H18O3/c1-17-14(16)11-7-9-3-2-4-10(9)12(11)13(15)8-5-6-8/h7-10,12H,2-6H2,1H3/t9-,10-,12+/m1/s1.
What are the key properties of methyl (1S,3aS,6aR)-1-(cyclopropanecarbonyl)-1,3a,4,5,6,6a-hexahydropentalene-2-carboxylate?
methyl (1S,3aS,6aR)-1-(cyclopropanecarbonyl)-1,3a,4,5,6,6a-hexahydropentalene-2-carboxylate has a molecular weight of 234.29 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3aS,6aR)-1-(cyclopropanecarbonyl)-1,3a,4,5,6,6a-hexahydropentalene-2-carboxylate is sourced from PubChem (CID 11230054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).