[(1R,5R)-3-ethynyl-5-hydroxycyclohex-2-en-1-yl] phenyl carbonate

C15H14O4 — CID 11128982

IUPAC[(1R,5R)-3-ethynyl-5-hydroxycyclohex-2-en-1-yl] phenyl carbonate
SMILESC#CC1=C[C@H](OC(=O)Oc2ccccc2)C[C@H](O)C1
InChIInChI=1S/C15H14O4/c1-2-11-8-12(16)10-14(9-11)19-15(17)18-13-6-4-3-5-7-13/h1,3-7,9,12,14,16H,8,10H2/t12-,14+/m1/s1
InChIKeySTRRWAACRAGKAW-OCCSQVGLSA-N
MW258.27 g/mol
LogP2.28
Rot. Bonds2

About [(1R,5R)-3-ethynyl-5-hydroxycyclohex-2-en-1-yl] phenyl carbonate

[(1R,5R)-3-ethynyl-5-hydroxycyclohex-2-en-1-yl] phenyl carbonate (PubChem CID 11128982) has the molecular formula C15H14O4 and a molecular weight of 258.27 g/mol. Its IUPAC name is [(1R,5R)-3-ethynyl-5-hydroxycyclohex-2-en-1-yl] phenyl carbonate.

Molecular Properties

Compound Name[(1R,5R)-3-ethynyl-5-hydroxycyclohex-2-en-1-yl] phenyl carbonate
PubChem CID11128982
Molecular FormulaC15H14O4
Molecular Weight258.27 g/mol
Exact Mass258.09
IUPAC Name[(1R,5R)-3-ethynyl-5-hydroxycyclohex-2-en-1-yl] phenyl carbonate
SMILESC#CC1=C[C@H](OC(=O)Oc2ccccc2)C[C@H](O)C1
InChIInChI=1S/C15H14O4/c1-2-11-8-12(16)10-14(9-11)19-15(17)18-13-6-4-3-5-7-13/h1,3-7,9,12,14,16H,8,10H2/t12-,14+/m1/s1
InChIKeySTRRWAACRAGKAW-OCCSQVGLSA-N
XLogP2.28
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1R,5R)-3-ethynyl-5-hydroxycyclohex-2-en-1-yl] phenyl carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1S,5S)-3-ethynyl-5-hydroxy-4-methylcyclohex-3-en-1-yl] phenyl carbonate
CID 10923675
[(2S,4S)-4-(phenoxycarbonyloxymethyl)thietan-2-yl]methyl phenyl carbonate
CID 54043254
[(3S,3aR,6R,6aR)-3-phenoxycarbonyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] phenyl carbonate
CID 11338157
buta-1,3-diene;diphenyl carbonate
CID 87173366
2-O-chloro 1-O-phenyl oxalate
CID 54251565
diphenyl carbonate;ethane;molecular iodine
CID 159087497
[4-(4-phenoxycarbonyloxyphenyl)phenyl] phenyl carbonate
CID 143295310
phenyl sulfino carbonate
CID 56974658
diphenyl carbonate;ethoxyethane
CID 67230205
cyclobutylmethyl phenyl carbonate
CID 67717411
hydron;phenyl cycloheptanecarboxylate
CID 174768034
diphenyl oxalate;ethane
CID 162013592

Frequently Asked Questions

What is the IUPAC name of [(1R,5R)-3-ethynyl-5-hydroxycyclohex-2-en-1-yl] phenyl carbonate?
The IUPAC name of [(1R,5R)-3-ethynyl-5-hydroxycyclohex-2-en-1-yl] phenyl carbonate (CID 11128982) is [(1R,5R)-3-ethynyl-5-hydroxycyclohex-2-en-1-yl] phenyl carbonate.
What is the SMILES notation for [(1R,5R)-3-ethynyl-5-hydroxycyclohex-2-en-1-yl] phenyl carbonate?
The canonical SMILES for [(1R,5R)-3-ethynyl-5-hydroxycyclohex-2-en-1-yl] phenyl carbonate is C#CC1=C[C@H](OC(=O)Oc2ccccc2)C[C@H](O)C1.
What is the InChIKey of [(1R,5R)-3-ethynyl-5-hydroxycyclohex-2-en-1-yl] phenyl carbonate?
The InChIKey is STRRWAACRAGKAW-OCCSQVGLSA-N. The full InChI is InChI=1S/C15H14O4/c1-2-11-8-12(16)10-14(9-11)19-15(17)18-13-6-4-3-5-7-13/h1,3-7,9,12,14,16H,8,10H2/t12-,14+/m1/s1.
What are the key properties of [(1R,5R)-3-ethynyl-5-hydroxycyclohex-2-en-1-yl] phenyl carbonate?
[(1R,5R)-3-ethynyl-5-hydroxycyclohex-2-en-1-yl] phenyl carbonate has a molecular weight of 258.27 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5R)-3-ethynyl-5-hydroxycyclohex-2-en-1-yl] phenyl carbonate is sourced from PubChem (CID 11128982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).