[(1S,5S)-3-ethynyl-5-hydroxy-4-methylcyclohex-3-en-1-yl] phenyl carbonate

C16H16O4 — CID 10923675

IUPAC[(1S,5S)-3-ethynyl-5-hydroxy-4-methylcyclohex-3-en-1-yl] phenyl carbonate
SMILESC#CC1=C(C)[C@@H](O)C[C@@H](OC(=O)Oc2ccccc2)C1
InChIInChI=1S/C16H16O4/c1-3-12-9-14(10-15(17)11(12)2)20-16(18)19-13-7-5-4-6-8-13/h1,4-8,14-15,17H,9-10H2,2H3/t14-,15-/m0/s1
InChIKeyZPNAKKYQLYYDPJ-GJZGRUSLSA-N
MW272.30 g/mol
LogP2.67
Rot. Bonds2

About [(1S,5S)-3-ethynyl-5-hydroxy-4-methylcyclohex-3-en-1-yl] phenyl carbonate

[(1S,5S)-3-ethynyl-5-hydroxy-4-methylcyclohex-3-en-1-yl] phenyl carbonate (PubChem CID 10923675) has the molecular formula C16H16O4 and a molecular weight of 272.30 g/mol. Its IUPAC name is [(1S,5S)-3-ethynyl-5-hydroxy-4-methylcyclohex-3-en-1-yl] phenyl carbonate.

Molecular Properties

Compound Name[(1S,5S)-3-ethynyl-5-hydroxy-4-methylcyclohex-3-en-1-yl] phenyl carbonate
PubChem CID10923675
Molecular FormulaC16H16O4
Molecular Weight272.30 g/mol
Exact Mass272.10
IUPAC Name[(1S,5S)-3-ethynyl-5-hydroxy-4-methylcyclohex-3-en-1-yl] phenyl carbonate
SMILESC#CC1=C(C)[C@@H](O)C[C@@H](OC(=O)Oc2ccccc2)C1
InChIInChI=1S/C16H16O4/c1-3-12-9-14(10-15(17)11(12)2)20-16(18)19-13-7-5-4-6-8-13/h1,4-8,14-15,17H,9-10H2,2H3/t14-,15-/m0/s1
InChIKeyZPNAKKYQLYYDPJ-GJZGRUSLSA-N
XLogP2.67
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 52.67
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'}

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Related Compounds

[(1R,5S)-3-ethynyl-5-hydroxy-4-methylcyclohex-3-en-1-yl] 2-chloroacetate
CID 10421328
[(1R,5R)-3-ethynyl-5-hydroxycyclohex-2-en-1-yl] phenyl carbonate
CID 11128982
[(1R,5S)-5-acetyloxy-3-ethynyl-2-methylcyclohex-2-en-1-yl] benzoate
CID 11403778
diphenyl carbonate;ethane;molecular iodine
CID 159087497
diphenyl oxalate;ethane
CID 162013592
[(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
dimethyl carbonate;methyl phenyl carbonate
CID 70311897
diphenyl carbonate;phenyl acetate
CID 90936233
ethane;methyl phenyl carbonate
CID 91113838
4-O-(4-methoxycarbonyloxyphenyl) 1-O-phenyl cyclohexane-1,4-dicarboxylate
CID 144731542
[(1S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-ethynyl-4-methylcyclohex-3-en-1-yl] 4-nitrobenzoate
CID 11144169

Frequently Asked Questions

What is the IUPAC name of [(1S,5S)-3-ethynyl-5-hydroxy-4-methylcyclohex-3-en-1-yl] phenyl carbonate?
The IUPAC name of [(1S,5S)-3-ethynyl-5-hydroxy-4-methylcyclohex-3-en-1-yl] phenyl carbonate (CID 10923675) is [(1S,5S)-3-ethynyl-5-hydroxy-4-methylcyclohex-3-en-1-yl] phenyl carbonate.
What is the SMILES notation for [(1S,5S)-3-ethynyl-5-hydroxy-4-methylcyclohex-3-en-1-yl] phenyl carbonate?
The canonical SMILES for [(1S,5S)-3-ethynyl-5-hydroxy-4-methylcyclohex-3-en-1-yl] phenyl carbonate is C#CC1=C(C)[C@@H](O)C[C@@H](OC(=O)Oc2ccccc2)C1.
What is the InChIKey of [(1S,5S)-3-ethynyl-5-hydroxy-4-methylcyclohex-3-en-1-yl] phenyl carbonate?
The InChIKey is ZPNAKKYQLYYDPJ-GJZGRUSLSA-N. The full InChI is InChI=1S/C16H16O4/c1-3-12-9-14(10-15(17)11(12)2)20-16(18)19-13-7-5-4-6-8-13/h1,4-8,14-15,17H,9-10H2,2H3/t14-,15-/m0/s1.
What are the key properties of [(1S,5S)-3-ethynyl-5-hydroxy-4-methylcyclohex-3-en-1-yl] phenyl carbonate?
[(1S,5S)-3-ethynyl-5-hydroxy-4-methylcyclohex-3-en-1-yl] phenyl carbonate has a molecular weight of 272.30 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5S)-3-ethynyl-5-hydroxy-4-methylcyclohex-3-en-1-yl] phenyl carbonate is sourced from PubChem (CID 10923675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).