dimethyl (1S,2S,5S)-4-ethynyl-5-hydroxycyclohex-3-ene-1,2-dicarboxylate

C12H14O5 — CID 102244395

IUPACdimethyl (1S,2S,5S)-4-ethynyl-5-hydroxycyclohex-3-ene-1,2-dicarboxylate
SMILESC#CC1=C[C@H](C(=O)OC)[C@@H](C(=O)OC)C[C@@H]1O
InChIInChI=1S/C12H14O5/c1-4-7-5-8(11(14)16-2)9(6-10(7)13)12(15)17-3/h1,5,8-10,13H,6H2,2-3H3/t8-,9-,10-/m0/s1
InChIKeyIZCLDTZFLWIHSM-GUBZILKMSA-N
MW238.24 g/mol
LogP-0.11
Rot. Bonds2

About dimethyl (1S,2S,5S)-4-ethynyl-5-hydroxycyclohex-3-ene-1,2-dicarboxylate

dimethyl (1S,2S,5S)-4-ethynyl-5-hydroxycyclohex-3-ene-1,2-dicarboxylate (PubChem CID 102244395) has the molecular formula C12H14O5 and a molecular weight of 238.24 g/mol. Its IUPAC name is dimethyl (1S,2S,5S)-4-ethynyl-5-hydroxycyclohex-3-ene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,2S,5S)-4-ethynyl-5-hydroxycyclohex-3-ene-1,2-dicarboxylate
PubChem CID102244395
Molecular FormulaC12H14O5
Molecular Weight238.24 g/mol
Exact Mass238.08
IUPAC Namedimethyl (1S,2S,5S)-4-ethynyl-5-hydroxycyclohex-3-ene-1,2-dicarboxylate
SMILESC#CC1=C[C@H](C(=O)OC)[C@@H](C(=O)OC)C[C@@H]1O
InChIInChI=1S/C12H14O5/c1-4-7-5-8(11(14)16-2)9(6-10(7)13)12(15)17-3/h1,5,8-10,13H,6H2,2-3H3/t8-,9-,10-/m0/s1
InChIKeyIZCLDTZFLWIHSM-GUBZILKMSA-N
XLogP-0.11
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 5-0.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tetramethyl (1S,2R,4S,5R)-cyclohexane-1,2,4,5-tetracarboxylate
CID 102016488
dimethyl cyclopropane-1,2-dicarboxylate
CID 2724542
dimethyl (1R,5S,6S,7aS)-1-methyl-3-oxo-1,2,5,6,7,7a-hexahydroindene-5,6-dicarboxylate
CID 134750749
trans-methyl (1S,2S)-2-(4-ethynylphenyl)cyclopropane-1-carboxylate
CID 124564799
hexamethyl (2S,3R,6R,7S,10S,11R)-1,2,3,4,5,6,7,8,9,10,11,12-dodecahydrotriphenylene-2,3,6,7,10,11-hexacarboxylate
CID 7163303
(1S,2S,4R,5S)-4,5-dihydroxy-2-methoxycarbonylcyclohexane-1-carboxylic acid
CID 10856936
dimethyl (1R,2S,5S)-bicyclo[2.2.1]heptane-2,5-dicarboxylate
CID 174166263
methyl (1S,2R,5S)-2-methoxy-5-[(1R,4S,5R)-4-methoxy-5-methoxycarbonyl-2-methylcyclohex-2-en-1-yl]oxy-4-methylcyclohex-3-ene-1-carboxylate
CID 10596068
dimethyl (1S,2S,5S)-5-acetyloxycyclohex-3-ene-1,2-dicarboxylate
CID 11010573
trimethyl (1R,2R,4R)-cyclohexane-1,2,4-tricarboxylate
CID 12616208
cis-methyl (3R,4S)-3-cyano-4-hydroxycyclopentane-1-carboxylate
CID 58826450
methyl 2-hydroxy-4-methylcyclohexane-1-carboxylate
CID 77262266

Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,2S,5S)-4-ethynyl-5-hydroxycyclohex-3-ene-1,2-dicarboxylate?
The IUPAC name of dimethyl (1S,2S,5S)-4-ethynyl-5-hydroxycyclohex-3-ene-1,2-dicarboxylate (CID 102244395) is dimethyl (1S,2S,5S)-4-ethynyl-5-hydroxycyclohex-3-ene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl (1S,2S,5S)-4-ethynyl-5-hydroxycyclohex-3-ene-1,2-dicarboxylate?
The canonical SMILES for dimethyl (1S,2S,5S)-4-ethynyl-5-hydroxycyclohex-3-ene-1,2-dicarboxylate is C#CC1=C[C@H](C(=O)OC)[C@@H](C(=O)OC)C[C@@H]1O.
What is the InChIKey of dimethyl (1S,2S,5S)-4-ethynyl-5-hydroxycyclohex-3-ene-1,2-dicarboxylate?
The InChIKey is IZCLDTZFLWIHSM-GUBZILKMSA-N. The full InChI is InChI=1S/C12H14O5/c1-4-7-5-8(11(14)16-2)9(6-10(7)13)12(15)17-3/h1,5,8-10,13H,6H2,2-3H3/t8-,9-,10-/m0/s1.
What are the key properties of dimethyl (1S,2S,5S)-4-ethynyl-5-hydroxycyclohex-3-ene-1,2-dicarboxylate?
dimethyl (1S,2S,5S)-4-ethynyl-5-hydroxycyclohex-3-ene-1,2-dicarboxylate has a molecular weight of 238.24 g/mol, XLogP of -0.11, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,2S,5S)-4-ethynyl-5-hydroxycyclohex-3-ene-1,2-dicarboxylate is sourced from PubChem (CID 102244395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).