[(2R,3S,6R)-3-acetyloxy-6-(1-ethynylcyclohexyl)oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate

C18H24O6 — CID 132839492

IUPAC[(2R,3S,6R)-3-acetyloxy-6-(1-ethynylcyclohexyl)oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESC#CC1(O[C@@H]2C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O2)CCCCC1
InChIInChI=1S/C18H24O6/c1-4-18(10-6-5-7-11-18)24-17-9-8-15(22-14(3)20)16(23-17)12-21-13(2)19/h1,8-9,15-17H,5-7,10-12H2,2-3H3/t15-,16+,17+/m0/s1
InChIKeyVBAGSXIRGXDOQO-GVDBMIGSSA-N
MW336.38 g/mol
LogP2.12
Rot. Bonds5

About [(2R,3S,6R)-3-acetyloxy-6-(1-ethynylcyclohexyl)oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate

[(2R,3S,6R)-3-acetyloxy-6-(1-ethynylcyclohexyl)oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate (PubChem CID 132839492) has the molecular formula C18H24O6 and a molecular weight of 336.38 g/mol. Its IUPAC name is [(2R,3S,6R)-3-acetyloxy-6-(1-ethynylcyclohexyl)oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,6R)-3-acetyloxy-6-(1-ethynylcyclohexyl)oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
PubChem CID132839492
Molecular FormulaC18H24O6
Molecular Weight336.38 g/mol
Exact Mass336.16
IUPAC Name[(2R,3S,6R)-3-acetyloxy-6-(1-ethynylcyclohexyl)oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESC#CC1(O[C@@H]2C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O2)CCCCC1
InChIInChI=1S/C18H24O6/c1-4-18(10-6-5-7-11-18)24-17-9-8-15(22-14(3)20)16(23-17)12-21-13(2)19/h1,8-9,15-17H,5-7,10-12H2,2-3H3/t15-,16+,17+/m0/s1
InChIKeyVBAGSXIRGXDOQO-GVDBMIGSSA-N
XLogP2.12
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,6S)-3-acetyloxy-6-cyclohexyloxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 11823099
(3,6-diacetyloxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate
CID 18534199
[(2R,3R,6R)-3,6-diacetyloxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 70004935
[(2R,3S)-3,6-diacetyloxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 10880231
(3-acetyloxy-6-prop-2-ynoxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate
CID 14214897
[(2R,3S)-3-acetyloxy-6-but-3-ynoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 15143759
[(2R,3R,6S)-3-acetyloxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 12897404
[(2R,3S,6R)-3-acetyloxy-6-prop-2-ynyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 101196752
[(2R,3S)-3-acetyloxy-6-[(2-methylpropan-2-yl)oxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 11460356
[(2R,3S,6S)-3-acetyloxy-6-[12-[[(2R,3S,6S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]oxy]dodecoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 11966603
[(3S,6S)-3-acetyloxy-6-[(1S)-1-phenylprop-2-ynoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 6612652
[(2R,3S,6S)-3-acetyloxy-6-(2-methylprop-2-enoxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 10517156

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,6R)-3-acetyloxy-6-(1-ethynylcyclohexyl)oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,6R)-3-acetyloxy-6-(1-ethynylcyclohexyl)oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate (CID 132839492) is [(2R,3S,6R)-3-acetyloxy-6-(1-ethynylcyclohexyl)oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,6R)-3-acetyloxy-6-(1-ethynylcyclohexyl)oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,6R)-3-acetyloxy-6-(1-ethynylcyclohexyl)oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate is C#CC1(O[C@@H]2C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O2)CCCCC1.
What is the InChIKey of [(2R,3S,6R)-3-acetyloxy-6-(1-ethynylcyclohexyl)oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The InChIKey is VBAGSXIRGXDOQO-GVDBMIGSSA-N. The full InChI is InChI=1S/C18H24O6/c1-4-18(10-6-5-7-11-18)24-17-9-8-15(22-14(3)20)16(23-17)12-21-13(2)19/h1,8-9,15-17H,5-7,10-12H2,2-3H3/t15-,16+,17+/m0/s1.
What are the key properties of [(2R,3S,6R)-3-acetyloxy-6-(1-ethynylcyclohexyl)oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
[(2R,3S,6R)-3-acetyloxy-6-(1-ethynylcyclohexyl)oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate has a molecular weight of 336.38 g/mol, XLogP of 2.12, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,6R)-3-acetyloxy-6-(1-ethynylcyclohexyl)oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate is sourced from PubChem (CID 132839492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).