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

C10H16O3 — CID 105441123

IUPACmethyl 5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalene-2-carboxylate
SMILESCOC(=O)C1CC2CC(O)CC2C1
InChIInChI=1S/C10H16O3/c1-13-10(12)8-2-6-4-9(11)5-7(6)3-8/h6-9,11H,2-5H2,1H3
InChIKeyUXNGUEGOASJGDW-UHFFFAOYSA-N
MW184.24 g/mol
LogP0.96
Rot. Bonds1

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

methyl 5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalene-2-carboxylate (PubChem CID 105441123) has the molecular formula C10H16O3 and a molecular weight of 184.24 g/mol. Its IUPAC name is methyl 5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalene-2-carboxylate
PubChem CID105441123
Molecular FormulaC10H16O3
Molecular Weight184.24 g/mol
Exact Mass184.11
IUPAC Namemethyl 5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalene-2-carboxylate
SMILESCOC(=O)C1CC2CC(O)CC2C1
InChIInChI=1S/C10H16O3/c1-13-10(12)8-2-6-4-9(11)5-7(6)3-8/h6-9,11H,2-5H2,1H3
InChIKeyUXNGUEGOASJGDW-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 ≤ 500184.24
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2R,3aR,5S,7aS)-5-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-2-carboxylate
CID 124857523
methyl 5-carbamoyl-1,2,3,3a,4,5,6,6a-octahydropentalene-2-carboxylate
CID 166848927
3-hydroxy-5-methoxycarbonylcyclohexane-1-carboxylic acid
CID 67108290
methyl 3-(methylamino)cyclobutane-1-carboxylate
CID 122164415
methyl (1R)-3-hydroxycyclopentane-1-carboxylate
CID 90130718
cis-methyl (1S,3R)-3-hydroxycyclopentane-1-carboxylate
CID 58928079
methyl (1S,3S,5R)-3-hydroxy-5-(trifluoromethyl)cyclohexane-1-carboxylate
CID 124744890
methyl 3-hydroxy-5-(trifluoromethyl)cyclohexane-1-carboxylate
CID 112757544
methyl (1R,2S,4R)-4-hydroxybicyclo[4.1.0]heptane-2-carboxylate
CID 164831204
3,5-bis(methoxycarbonyl)cyclohexane-1-carboxylic acid
CID 23444132
dimethyl (3R)-5-acetylcyclohexane-1,3-dicarboxylate
CID 135297796
cis-dimethyl (1R,3S)-cyclopentane-1,3-dicarboxylate
CID 642990

Frequently Asked Questions

What is the IUPAC name of methyl 5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalene-2-carboxylate?
The IUPAC name of methyl 5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalene-2-carboxylate (CID 105441123) is methyl 5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalene-2-carboxylate.
What is the SMILES notation for methyl 5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalene-2-carboxylate?
The canonical SMILES for methyl 5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalene-2-carboxylate is COC(=O)C1CC2CC(O)CC2C1.
What is the InChIKey of methyl 5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalene-2-carboxylate?
The InChIKey is UXNGUEGOASJGDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3/c1-13-10(12)8-2-6-4-9(11)5-7(6)3-8/h6-9,11H,2-5H2,1H3.
What are the key properties of methyl 5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalene-2-carboxylate?
methyl 5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalene-2-carboxylate has a molecular weight of 184.24 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 5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalene-2-carboxylate is sourced from PubChem (CID 105441123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).