methyl 4-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylate

C10H16O3 — CID 13241003

IUPACmethyl 4-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylate
SMILESCOC(=O)C1CCC2C(O)CCC12
InChIInChI=1S/C10H16O3/c1-13-10(12)8-3-2-7-6(8)4-5-9(7)11/h6-9,11H,2-5H2,1H3
InChIKeyCLJIHOPECAKUNA-UHFFFAOYSA-N
MW184.23 g/mol
LogP0.96
Rot. Bonds1

About methyl 4-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylate

methyl 4-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylate (PubChem CID 13241003) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is methyl 4-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylate
PubChem CID13241003
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Namemethyl 4-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylate
SMILESCOC(=O)C1CCC2C(O)CCC12
InChIInChI=1S/C10H16O3/c1-13-10(12)8-3-2-7-6(8)4-5-9(7)11/h6-9,11H,2-5H2,1H3
InChIKeyCLJIHOPECAKUNA-UHFFFAOYSA-N
XLogP0.96
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylate?
The IUPAC name of methyl 4-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylate (CID 13241003) is methyl 4-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylate.
What is the SMILES notation for methyl 4-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylate?
The canonical SMILES for methyl 4-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylate is COC(=O)C1CCC2C(O)CCC12.
What is the InChIKey of methyl 4-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylate?
The InChIKey is CLJIHOPECAKUNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3/c1-13-10(12)8-3-2-7-6(8)4-5-9(7)11/h6-9,11H,2-5H2,1H3.
What are the key properties of methyl 4-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylate?
methyl 4-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylate has a molecular weight of 184.23 g/mol, XLogP of 0.96, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylate is sourced from PubChem (CID 13241003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).