ethyl (3aR,6S,6aR)-6a-ethynyl-6-hydroxy-6-methyl-2,3,4,5-tetrahydro-1H-pentalene-3a-carboxylate

C14H20O3 — CID 10105534

IUPACethyl (3aR,6S,6aR)-6a-ethynyl-6-hydroxy-6-methyl-2,3,4,5-tetrahydro-1H-pentalene-3a-carboxylate
SMILESC#C[C@]12CCC[C@@]1(C(=O)OCC)CC[C@]2(C)O
InChIInChI=1S/C14H20O3/c1-4-14-8-6-7-13(14,11(15)17-5-2)10-9-12(14,3)16/h1,16H,5-10H2,2-3H3/t12-,13-,14+/m0/s1
InChIKeyWMKMDYWUDOQFFM-MELADBBJSA-N
MW236.31 g/mol
LogP1.88
Rot. Bonds2

About ethyl (3aR,6S,6aR)-6a-ethynyl-6-hydroxy-6-methyl-2,3,4,5-tetrahydro-1H-pentalene-3a-carboxylate

ethyl (3aR,6S,6aR)-6a-ethynyl-6-hydroxy-6-methyl-2,3,4,5-tetrahydro-1H-pentalene-3a-carboxylate (PubChem CID 10105534) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is ethyl (3aR,6S,6aR)-6a-ethynyl-6-hydroxy-6-methyl-2,3,4,5-tetrahydro-1H-pentalene-3a-carboxylate.

Molecular Properties

Compound Nameethyl (3aR,6S,6aR)-6a-ethynyl-6-hydroxy-6-methyl-2,3,4,5-tetrahydro-1H-pentalene-3a-carboxylate
PubChem CID10105534
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Nameethyl (3aR,6S,6aR)-6a-ethynyl-6-hydroxy-6-methyl-2,3,4,5-tetrahydro-1H-pentalene-3a-carboxylate
SMILESC#C[C@]12CCC[C@@]1(C(=O)OCC)CC[C@]2(C)O
InChIInChI=1S/C14H20O3/c1-4-14-8-6-7-13(14,11(15)17-5-2)10-9-12(14,3)16/h1,16H,5-10H2,2-3H3/t12-,13-,14+/m0/s1
InChIKeyWMKMDYWUDOQFFM-MELADBBJSA-N
XLogP1.88
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl (3aR,6S,6aR)-6a-ethynyl-6-hydroxy-6-methyl-2,3,4,5-tetrahydro-1H-pentalene-3a-carboxylate with MolForge

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Related Compounds

ethyl (3aS,6R,6aS)-6a-hex-1-ynyl-6-hydroxy-6-methyl-2,3,4,5-tetrahydro-1H-pentalene-3a-carboxylate
CID 100969648
ethyl 1-(1-hydroxycyclopentyl)-3,3-dimethylcyclobutane-1-carboxylate
CID 165443747
8a-ethoxycarbonyl-1,2,3,4,5,6,7,8-octahydronaphthalene-4a-carboxylic acid
CID 12859727
ethyl (3aR,6aS)-6a-hydroxy-1-methyl-1,2,3,4,5,6-hexahydropentalene-3a-carboxylate
CID 11735992
diethyl 2,2-dimethylcyclopentane-1,1-dicarboxylate
CID 135041560
ethyl 1-(prop-2-ynylamino)cycloheptane-1-carboxylate
CID 62365824
ethyl (3aR,7aR)-7a-hydroxy-7-oxo-1,2,3,4,5,6-hexahydroindene-3a-carboxylate
CID 10900315
ethyl (3aR,6aS)-6a-hydroxy-5-methylidene-2,3,4,6-tetrahydro-1H-pentalene-3a-carboxylate
CID 10932723
ethyl 1-but-2-ynylcyclobutane-1-carboxylate
CID 20565057
ethyl 8-(prop-2-ynylamino)spiro[4.5]decane-8-carboxylate
CID 114818422
ethyl 1-(bromomethyl)cyclobutane-1-carboxylate
CID 127263900
ethyl 1-carbonochloridoylcyclobutane-1-carboxylate
CID 19096810

Frequently Asked Questions

What is the IUPAC name of ethyl (3aR,6S,6aR)-6a-ethynyl-6-hydroxy-6-methyl-2,3,4,5-tetrahydro-1H-pentalene-3a-carboxylate?
The IUPAC name of ethyl (3aR,6S,6aR)-6a-ethynyl-6-hydroxy-6-methyl-2,3,4,5-tetrahydro-1H-pentalene-3a-carboxylate (CID 10105534) is ethyl (3aR,6S,6aR)-6a-ethynyl-6-hydroxy-6-methyl-2,3,4,5-tetrahydro-1H-pentalene-3a-carboxylate.
What is the SMILES notation for ethyl (3aR,6S,6aR)-6a-ethynyl-6-hydroxy-6-methyl-2,3,4,5-tetrahydro-1H-pentalene-3a-carboxylate?
The canonical SMILES for ethyl (3aR,6S,6aR)-6a-ethynyl-6-hydroxy-6-methyl-2,3,4,5-tetrahydro-1H-pentalene-3a-carboxylate is C#C[C@]12CCC[C@@]1(C(=O)OCC)CC[C@]2(C)O.
What is the InChIKey of ethyl (3aR,6S,6aR)-6a-ethynyl-6-hydroxy-6-methyl-2,3,4,5-tetrahydro-1H-pentalene-3a-carboxylate?
The InChIKey is WMKMDYWUDOQFFM-MELADBBJSA-N. The full InChI is InChI=1S/C14H20O3/c1-4-14-8-6-7-13(14,11(15)17-5-2)10-9-12(14,3)16/h1,16H,5-10H2,2-3H3/t12-,13-,14+/m0/s1.
What are the key properties of ethyl (3aR,6S,6aR)-6a-ethynyl-6-hydroxy-6-methyl-2,3,4,5-tetrahydro-1H-pentalene-3a-carboxylate?
ethyl (3aR,6S,6aR)-6a-ethynyl-6-hydroxy-6-methyl-2,3,4,5-tetrahydro-1H-pentalene-3a-carboxylate has a molecular weight of 236.31 g/mol, XLogP of 1.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aR,6S,6aR)-6a-ethynyl-6-hydroxy-6-methyl-2,3,4,5-tetrahydro-1H-pentalene-3a-carboxylate is sourced from PubChem (CID 10105534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).