[(3S,6S)-3-acetyloxy-6-(cyclohexylmethoxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate

C17H26O6 — CID 134842719

IUPAC[(3S,6S)-3-acetyloxy-6-(cyclohexylmethoxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@H](OCC2CCCCC2)C=C[C@@H]1OC(C)=O
InChIInChI=1S/C17H26O6/c1-12(18)20-11-16-15(22-13(2)19)8-9-17(23-16)21-10-14-6-4-3-5-7-14/h8-9,14-17H,3-7,10-11H2,1-2H3/t15-,16?,17-/m0/s1
InChIKeyLMVDYNNJWNGCBK-QRFGZVGRSA-N
MW326.39 g/mol
LogP2.36
Rot. Bonds6

About [(3S,6S)-3-acetyloxy-6-(cyclohexylmethoxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate

[(3S,6S)-3-acetyloxy-6-(cyclohexylmethoxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate (PubChem CID 134842719) has the molecular formula C17H26O6 and a molecular weight of 326.39 g/mol. Its IUPAC name is [(3S,6S)-3-acetyloxy-6-(cyclohexylmethoxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3S,6S)-3-acetyloxy-6-(cyclohexylmethoxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
PubChem CID134842719
Molecular FormulaC17H26O6
Molecular Weight326.39 g/mol
Exact Mass326.17
IUPAC Name[(3S,6S)-3-acetyloxy-6-(cyclohexylmethoxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@H](OCC2CCCCC2)C=C[C@@H]1OC(C)=O
InChIInChI=1S/C17H26O6/c1-12(18)20-11-16-15(22-13(2)19)8-9-17(23-16)21-10-14-6-4-3-5-7-14/h8-9,14-17H,3-7,10-11H2,1-2H3/t15-,16?,17-/m0/s1
InChIKeyLMVDYNNJWNGCBK-QRFGZVGRSA-N
XLogP2.36
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3-acetoxy-6-undec-10-enoxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate
CID 388310
[4-[(E)-2-(5-propyl-1,3-dioxan-2-yl)ethenyl]cyclohexyl] 2,2,2-trifluoroacetate
CID 20615080
[4-[2-(5-Propyl-1,3-dioxan-2-yl)ethenyl]cyclohexyl] 2,2,2-trifluoroacetate
CID 73686004
[(2R,3S,6S)-3-acetyloxy-6-[(3R,4R,5S,6R)-2,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-3-yl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 11038858
[(E)-3-(1,4-dioxaspiro[4.5]decan-6-yl)prop-2-enyl] acetate
CID 11447820
(3-acetyloxy-6-cyclohexyloxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate
CID 14104654
[(2R,3S)-3-acetyloxy-6-cyclohexyloxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 14104655
(3-acetyloxy-6-octoxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate
CID 74029337
[(2R,3S,6R)-3-acetyloxy-6-(1-ethynylcyclohexyl)oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 132839492
[(3S,6S)-3-acetyloxy-6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 134842720
[(3S,6R)-3-acetyloxy-6-[(1S)-4,4-dimethyl-3-methylidenecyclohexyl]oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 134842721
[(2R,3S,6R)-2-acetyloxy-6-(cyclohexen-1-ylmethyl)-3,6-dihydro-2H-pyran-3-yl] acetate
CID 134904811

Frequently Asked Questions

What is the IUPAC name of [(3S,6S)-3-acetyloxy-6-(cyclohexylmethoxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The IUPAC name of [(3S,6S)-3-acetyloxy-6-(cyclohexylmethoxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate (CID 134842719) is [(3S,6S)-3-acetyloxy-6-(cyclohexylmethoxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate.
What is the SMILES notation for [(3S,6S)-3-acetyloxy-6-(cyclohexylmethoxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The canonical SMILES for [(3S,6S)-3-acetyloxy-6-(cyclohexylmethoxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate is CC(=O)OCC1O[C@H](OCC2CCCCC2)C=C[C@@H]1OC(C)=O.
What is the InChIKey of [(3S,6S)-3-acetyloxy-6-(cyclohexylmethoxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The InChIKey is LMVDYNNJWNGCBK-QRFGZVGRSA-N. The full InChI is InChI=1S/C17H26O6/c1-12(18)20-11-16-15(22-13(2)19)8-9-17(23-16)21-10-14-6-4-3-5-7-14/h8-9,14-17H,3-7,10-11H2,1-2H3/t15-,16?,17-/m0/s1.
What are the key properties of [(3S,6S)-3-acetyloxy-6-(cyclohexylmethoxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
[(3S,6S)-3-acetyloxy-6-(cyclohexylmethoxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate has a molecular weight of 326.39 g/mol, XLogP of 2.36, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6S)-3-acetyloxy-6-(cyclohexylmethoxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate is sourced from PubChem (CID 134842719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).