ethyl (3aR,6aS)-6a-hydroxy-5-methylidene-2,3,4,6-tetrahydro-1H-pentalene-3a-carboxylate

C12H18O3 — CID 10932723

IUPACethyl (3aR,6aS)-6a-hydroxy-5-methylidene-2,3,4,6-tetrahydro-1H-pentalene-3a-carboxylate
SMILESC=C1C[C@@]2(O)CCC[C@@]2(C(=O)OCC)C1
InChIInChI=1S/C12H18O3/c1-3-15-10(13)11-5-4-6-12(11,14)8-9(2)7-11/h14H,2-8H2,1H3/t11-,12-/m0/s1
InChIKeyUCOXWLXETGLUPX-RYUDHWBXSA-N
MW210.27 g/mol
LogP1.80
Rot. Bonds2

About ethyl (3aR,6aS)-6a-hydroxy-5-methylidene-2,3,4,6-tetrahydro-1H-pentalene-3a-carboxylate

ethyl (3aR,6aS)-6a-hydroxy-5-methylidene-2,3,4,6-tetrahydro-1H-pentalene-3a-carboxylate (PubChem CID 10932723) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is ethyl (3aR,6aS)-6a-hydroxy-5-methylidene-2,3,4,6-tetrahydro-1H-pentalene-3a-carboxylate.

Molecular Properties

Compound Nameethyl (3aR,6aS)-6a-hydroxy-5-methylidene-2,3,4,6-tetrahydro-1H-pentalene-3a-carboxylate
PubChem CID10932723
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Nameethyl (3aR,6aS)-6a-hydroxy-5-methylidene-2,3,4,6-tetrahydro-1H-pentalene-3a-carboxylate
SMILESC=C1C[C@@]2(O)CCC[C@@]2(C(=O)OCC)C1
InChIInChI=1S/C12H18O3/c1-3-15-10(13)11-5-4-6-12(11,14)8-9(2)7-11/h14H,2-8H2,1H3/t11-,12-/m0/s1
InChIKeyUCOXWLXETGLUPX-RYUDHWBXSA-N
XLogP1.80
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-(1-hydroxycyclopentyl)-3,3-dimethylcyclobutane-1-carboxylate
CID 165443747
ethyl (3aR,7aR)-7a-hydroxy-7-oxo-1,2,3,4,5,6-hexahydroindene-3a-carboxylate
CID 10900315
ethyl 2-[(1S,3aS,7aR)-3a-hydroxy-7a-methyl-2-methylidene-1,3,4,5,6,7-hexahydroinden-1-yl]acetate
CID 10377536
8a-ethoxycarbonyl-1,2,3,4,5,6,7,8-octahydronaphthalene-4a-carboxylic acid
CID 12859727
diethyl 6,8-dioxobicyclo[3.2.2]nonane-1,5-dicarboxylate
CID 2825180
ethyl (3aR,6aS)-6a-hydroxy-1-methyl-1,2,3,4,5,6-hexahydropentalene-3a-carboxylate
CID 11735992
ethyl (3aR,6S,6aR)-6a-ethynyl-6-hydroxy-6-methyl-2,3,4,5-tetrahydro-1H-pentalene-3a-carboxylate
CID 10105534
ethyl (4aS,7aR)-7a-hydroxy-3,3-diphenyl-4,5,6,7-tetrahydrocyclopenta[c][1,2]dioxine-4a-carboxylate
CID 10067601
ethyl 1-(bromomethyl)-4-methylidenecyclohexane-1-carboxylate
CID 10015501
ethyl (3aS,7aS)-2-oxo-7a-prop-2-enyl-4,5,6,7-tetrahydro-3H-1-benzofuran-3a-carboxylate
CID 71725973
ethyl 3-methylidene-1-prop-2-ynoylcyclohexane-1-carboxylate
CID 11687199
ethyl 3,6-dimethylidene-1,2,5,7-tetrahydropyrrolizine-8-carboxylate
CID 118132077

Frequently Asked Questions

What is the IUPAC name of ethyl (3aR,6aS)-6a-hydroxy-5-methylidene-2,3,4,6-tetrahydro-1H-pentalene-3a-carboxylate?
The IUPAC name of ethyl (3aR,6aS)-6a-hydroxy-5-methylidene-2,3,4,6-tetrahydro-1H-pentalene-3a-carboxylate (CID 10932723) is ethyl (3aR,6aS)-6a-hydroxy-5-methylidene-2,3,4,6-tetrahydro-1H-pentalene-3a-carboxylate.
What is the SMILES notation for ethyl (3aR,6aS)-6a-hydroxy-5-methylidene-2,3,4,6-tetrahydro-1H-pentalene-3a-carboxylate?
The canonical SMILES for ethyl (3aR,6aS)-6a-hydroxy-5-methylidene-2,3,4,6-tetrahydro-1H-pentalene-3a-carboxylate is C=C1C[C@@]2(O)CCC[C@@]2(C(=O)OCC)C1.
What is the InChIKey of ethyl (3aR,6aS)-6a-hydroxy-5-methylidene-2,3,4,6-tetrahydro-1H-pentalene-3a-carboxylate?
The InChIKey is UCOXWLXETGLUPX-RYUDHWBXSA-N. The full InChI is InChI=1S/C12H18O3/c1-3-15-10(13)11-5-4-6-12(11,14)8-9(2)7-11/h14H,2-8H2,1H3/t11-,12-/m0/s1.
What are the key properties of ethyl (3aR,6aS)-6a-hydroxy-5-methylidene-2,3,4,6-tetrahydro-1H-pentalene-3a-carboxylate?
ethyl (3aR,6aS)-6a-hydroxy-5-methylidene-2,3,4,6-tetrahydro-1H-pentalene-3a-carboxylate has a molecular weight of 210.27 g/mol, XLogP of 1.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aR,6aS)-6a-hydroxy-5-methylidene-2,3,4,6-tetrahydro-1H-pentalene-3a-carboxylate is sourced from PubChem (CID 10932723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).