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

C13H18O3 — CID 177285110

IUPACmethyl (2R,3aS)-2-prop-2-ynoxy-2,3,4,5,6,6a-hexahydro-1H-pentalene-3a-carboxylate
SMILESC#CCO[C@@H]1CC2CCC[C@]2(C(=O)OC)C1
InChIInChI=1S/C13H18O3/c1-3-7-16-11-8-10-5-4-6-13(10,9-11)12(14)15-2/h1,10-11H,4-9H2,2H3/t10?,11-,13+/m1/s1
InChIKeyOPBBMHJIYCUHPS-ZNVNOEFISA-N
MW222.28 g/mol
LogP1.76
Rot. Bonds3

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

methyl (2R,3aS)-2-prop-2-ynoxy-2,3,4,5,6,6a-hexahydro-1H-pentalene-3a-carboxylate (PubChem CID 177285110) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is methyl (2R,3aS)-2-prop-2-ynoxy-2,3,4,5,6,6a-hexahydro-1H-pentalene-3a-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3aS)-2-prop-2-ynoxy-2,3,4,5,6,6a-hexahydro-1H-pentalene-3a-carboxylate
PubChem CID177285110
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Namemethyl (2R,3aS)-2-prop-2-ynoxy-2,3,4,5,6,6a-hexahydro-1H-pentalene-3a-carboxylate
SMILESC#CCO[C@@H]1CC2CCC[C@]2(C(=O)OC)C1
InChIInChI=1S/C13H18O3/c1-3-7-16-11-8-10-5-4-6-13(10,9-11)12(14)15-2/h1,10-11H,4-9H2,2H3/t10?,11-,13+/m1/s1
InChIKeyOPBBMHJIYCUHPS-ZNVNOEFISA-N
XLogP1.76
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (1S,3R,3aR,6aS)-5-acetyl-1-acetyloxy-3,6,6-trimethyl-1,2,3,4,5,6a-hexahydropentalene-3a-carboxylate
CID 13874301
methyl 2-[(1R,3aR,6aS)-1-methoxy-4-oxo-1,2,3,5,6,6a-hexahydropentalen-3a-yl]acetate
CID 10242806
11-Methyl-9-propan-2-yloxy-13-oxadispiro[4.1.47.25]tridecan-12-one
CID 70809048
9-Methoxy-11-methyl-13-oxadispiro[4.1.47.25]tridecan-12-one
CID 70813101
Methyl 5-ethoxy-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylate
CID 169607963
methyl (2R,3aR)-2-prop-2-ynoxy-2,3,4,5,6,6a-hexahydro-1H-pentalene-3a-carboxylate
CID 172142977
(2R,3aR)-2-prop-2-ynoxy-2,3,4,5,6,6a-hexahydro-1H-pentalene-3a-carboxylic acid
CID 177285092
methyl (2R)-2-hydroxy-2,3,4,5,6,6a-hexahydro-1H-pentalene-3a-carboxylate
CID 177285103
ethyl (3aR,6S,6aR)-6a-ethynyl-6-hydroxy-6-methyl-2,3,4,5-tetrahydro-1H-pentalene-3a-carboxylate
CID 10105534
ethyl (1R,3aR,6aR)-6a-ethynyl-1-hydroxy-1,2,3,4,5,6-hexahydropentalene-3a-carboxylate
CID 10421093
ethyl 2-[(1S,4R)-4-acetyloxyspiro[4.4]nonan-1-yl]acetate
CID 11565242
Ethyl 2-(4-acetyloxyspiro[4.4]nonan-1-yl)acetate
CID 73009047

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3aS)-2-prop-2-ynoxy-2,3,4,5,6,6a-hexahydro-1H-pentalene-3a-carboxylate?
The IUPAC name of methyl (2R,3aS)-2-prop-2-ynoxy-2,3,4,5,6,6a-hexahydro-1H-pentalene-3a-carboxylate (CID 177285110) is methyl (2R,3aS)-2-prop-2-ynoxy-2,3,4,5,6,6a-hexahydro-1H-pentalene-3a-carboxylate.
What is the SMILES notation for methyl (2R,3aS)-2-prop-2-ynoxy-2,3,4,5,6,6a-hexahydro-1H-pentalene-3a-carboxylate?
The canonical SMILES for methyl (2R,3aS)-2-prop-2-ynoxy-2,3,4,5,6,6a-hexahydro-1H-pentalene-3a-carboxylate is C#CCO[C@@H]1CC2CCC[C@]2(C(=O)OC)C1.
What is the InChIKey of methyl (2R,3aS)-2-prop-2-ynoxy-2,3,4,5,6,6a-hexahydro-1H-pentalene-3a-carboxylate?
The InChIKey is OPBBMHJIYCUHPS-ZNVNOEFISA-N. The full InChI is InChI=1S/C13H18O3/c1-3-7-16-11-8-10-5-4-6-13(10,9-11)12(14)15-2/h1,10-11H,4-9H2,2H3/t10?,11-,13+/m1/s1.
What are the key properties of methyl (2R,3aS)-2-prop-2-ynoxy-2,3,4,5,6,6a-hexahydro-1H-pentalene-3a-carboxylate?
methyl (2R,3aS)-2-prop-2-ynoxy-2,3,4,5,6,6a-hexahydro-1H-pentalene-3a-carboxylate has a molecular weight of 222.28 g/mol, XLogP of 1.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3aS)-2-prop-2-ynoxy-2,3,4,5,6,6a-hexahydro-1H-pentalene-3a-carboxylate is sourced from PubChem (CID 177285110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).