methyl (2R)-2-hydroxy-2,3,4,5,6,6a-hexahydro-1H-pentalene-3a-carboxylate

C10H16O3 — CID 177285103

IUPACmethyl (2R)-2-hydroxy-2,3,4,5,6,6a-hexahydro-1H-pentalene-3a-carboxylate
SMILESCOC(=O)C12CCCC1C[C@@H](O)C2
InChIInChI=1S/C10H16O3/c1-13-9(12)10-4-2-3-7(10)5-8(11)6-10/h7-8,11H,2-6H2,1H3/t7?,8-,10?/m1/s1
InChIKeyHXZZMXMUCIDVPK-CCNFQMFXSA-N
MW184.23 g/mol
LogP1.10
Rot. Bonds1

About methyl (2R)-2-hydroxy-2,3,4,5,6,6a-hexahydro-1H-pentalene-3a-carboxylate

methyl (2R)-2-hydroxy-2,3,4,5,6,6a-hexahydro-1H-pentalene-3a-carboxylate (PubChem CID 177285103) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is methyl (2R)-2-hydroxy-2,3,4,5,6,6a-hexahydro-1H-pentalene-3a-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-2-hydroxy-2,3,4,5,6,6a-hexahydro-1H-pentalene-3a-carboxylate
PubChem CID177285103
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Namemethyl (2R)-2-hydroxy-2,3,4,5,6,6a-hexahydro-1H-pentalene-3a-carboxylate
SMILESCOC(=O)C12CCCC1C[C@@H](O)C2
InChIInChI=1S/C10H16O3/c1-13-9(12)10-4-2-3-7(10)5-8(11)6-10/h7-8,11H,2-6H2,1H3/t7?,8-,10?/m1/s1
InChIKeyHXZZMXMUCIDVPK-CCNFQMFXSA-N
XLogP1.10
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 ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl 2-(3-hydroxy-2-pentylcyclopentyl)acetate
CID 3766168
3-Hydroxy-4,7,7-trimethyl-bicyclo[2.2.1]heptane-1-carboxylic acid methyl ester
CID 2770861
(3aS,5S,6aR)-5-hydroxy-3a,4,4-trimethyl-3,5,6,6a-tetrahydrocyclopenta[b]furan-2-one
CID 122400506
Methyl 1-fluoro-5-hydroxyoctahydropentalene-1-carboxylate
CID 166484625
methyl 2-[(1S,2R,4S)-4-hydroxy-2-(hydroxymethyl)cyclopentyl]acetate
CID 18652277
trans-(1R,2S)-2-[(2S)-2-hydroxypropyl]-4-methoxy-4-methylcyclopentane-1-carboxylic acid
CID 134872457
cis-(1R,2R)-2-[(2R,3S)-3-hydroxybutan-2-yl]-4-methoxy-4-methylcyclopentane-1-carboxylic acid
CID 134872468
methyl (1R,2R,5R,6R,8R,9S)-9-hydroxy-2,10,10-trimethyltricyclo[6.3.0.01,5]undecane-6-carboxylate
CID 139089667
Ethyl 2-(3-hydroxy-2,2,4-trimethylcyclopentyl)acetate
CID 262813
methyl 7-(3a-methyl-2-oxo-4,5,6,6a-tetrahydro-3H-cyclopenta[b]furan-4-yl)-7-hydroxyheptanoate
CID 289608
Methyl 2-hydroxy-1-methylbicyclo[2.2.1]heptane-7-carboxylate
CID 424684
methyl 2-[(1R,2R,3R)-3-hydroxy-2-pentylcyclopentyl]acetate
CID 1760737

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-hydroxy-2,3,4,5,6,6a-hexahydro-1H-pentalene-3a-carboxylate?
The IUPAC name of methyl (2R)-2-hydroxy-2,3,4,5,6,6a-hexahydro-1H-pentalene-3a-carboxylate (CID 177285103) is methyl (2R)-2-hydroxy-2,3,4,5,6,6a-hexahydro-1H-pentalene-3a-carboxylate.
What is the SMILES notation for methyl (2R)-2-hydroxy-2,3,4,5,6,6a-hexahydro-1H-pentalene-3a-carboxylate?
The canonical SMILES for methyl (2R)-2-hydroxy-2,3,4,5,6,6a-hexahydro-1H-pentalene-3a-carboxylate is COC(=O)C12CCCC1C[C@@H](O)C2.
What is the InChIKey of methyl (2R)-2-hydroxy-2,3,4,5,6,6a-hexahydro-1H-pentalene-3a-carboxylate?
The InChIKey is HXZZMXMUCIDVPK-CCNFQMFXSA-N. The full InChI is InChI=1S/C10H16O3/c1-13-9(12)10-4-2-3-7(10)5-8(11)6-10/h7-8,11H,2-6H2,1H3/t7?,8-,10?/m1/s1.
What are the key properties of methyl (2R)-2-hydroxy-2,3,4,5,6,6a-hexahydro-1H-pentalene-3a-carboxylate?
methyl (2R)-2-hydroxy-2,3,4,5,6,6a-hexahydro-1H-pentalene-3a-carboxylate has a molecular weight of 184.23 g/mol, XLogP of 1.10, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-hydroxy-2,3,4,5,6,6a-hexahydro-1H-pentalene-3a-carboxylate is sourced from PubChem (CID 177285103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).