[3-acetyloxy-6-[2-(1-methoxycyclohexyl)ethynyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate

C19H26O6 — CID 16758928

IUPAC[3-acetyloxy-6-[2-(1-methoxycyclohexyl)ethynyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCOC1(C#CC2C=CC(OC(C)=O)C(COC(C)=O)O2)CCCCC1
InChIInChI=1S/C19H26O6/c1-14(20)23-13-18-17(24-15(2)21)8-7-16(25-18)9-12-19(22-3)10-5-4-6-11-19/h7-8,16-18H,4-6,10-11,13H2,1-3H3
InChIKeyBQIZFVANVXCUDO-UHFFFAOYSA-N
MW350.41 g/mol
LogP2.16
Rot. Bonds4

About [3-acetyloxy-6-[2-(1-methoxycyclohexyl)ethynyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate

[3-acetyloxy-6-[2-(1-methoxycyclohexyl)ethynyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate (PubChem CID 16758928) has the molecular formula C19H26O6 and a molecular weight of 350.41 g/mol. Its IUPAC name is [3-acetyloxy-6-[2-(1-methoxycyclohexyl)ethynyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate.

Molecular Properties

Compound Name[3-acetyloxy-6-[2-(1-methoxycyclohexyl)ethynyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
PubChem CID16758928
Molecular FormulaC19H26O6
Molecular Weight350.41 g/mol
Exact Mass350.17
IUPAC Name[3-acetyloxy-6-[2-(1-methoxycyclohexyl)ethynyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCOC1(C#CC2C=CC(OC(C)=O)C(COC(C)=O)O2)CCCCC1
InChIInChI=1S/C19H26O6/c1-14(20)23-13-18-17(24-15(2)21)8-7-16(25-18)9-12-19(22-3)10-5-4-6-11-19/h7-8,16-18H,4-6,10-11,13H2,1-3H3
InChIKeyBQIZFVANVXCUDO-UHFFFAOYSA-N
XLogP2.16
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 52.16
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-oct-1-ynyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 23786340
[3-acetyloxy-6-(3-cyclohexylprop-1-ynyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 16758839
(3-acetyloxy-6-oct-1-ynyl-3,6-dihydro-2H-pyran-2-yl)methyl acetate
CID 16759101
[(2R,3S,6S)-3-acetyloxy-6-[2-(cyclohexen-1-yl)ethynyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 9548536
[3-acetyloxy-6-[2-(cyclohexen-1-yl)ethynyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 16758930
[(2R,3S,6S)-3-acetyloxy-6-(3-cyclohexylprop-1-ynyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 6636388
[(2R,3S,6R)-3-acetyloxy-6-(1-ethynylcyclohexyl)oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 132839492
[(2R,3S,6S)-3-acetyloxy-6-[2-(1-methoxycyclohexyl)ethynyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 9548534
[(2R,3R,6S)-3-acetyloxy-6-[2-(cyclohexen-1-yl)ethynyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 49859193
(1R,7S,9E,11S,15S,17R)-7-[(E,1S)-1-methoxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-11,15-dimethyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one
CID 58700128
[(1E,6E)-13-(3,6-dihydro-2H-pyran-2-yl)-3-methoxy-12-methyl-1-(4-methyl-3,6-dihydro-2H-pyran-2-yl)-10-methylidenetrideca-1,6-dien-4-yl] but-2-ynoate
CID 143024789
ethane;(2R,3S,6S)-2-ethyl-3-methyl-6-prop-1-ynyl-3,6-dihydro-2H-pyran;[(2S,3S,6S)-3-methyl-6-prop-1-ynyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate;molecular hydrogen
CID 160502019

Frequently Asked Questions

What is the IUPAC name of [3-acetyloxy-6-[2-(1-methoxycyclohexyl)ethynyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The IUPAC name of [3-acetyloxy-6-[2-(1-methoxycyclohexyl)ethynyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate (CID 16758928) is [3-acetyloxy-6-[2-(1-methoxycyclohexyl)ethynyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate.
What is the SMILES notation for [3-acetyloxy-6-[2-(1-methoxycyclohexyl)ethynyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The canonical SMILES for [3-acetyloxy-6-[2-(1-methoxycyclohexyl)ethynyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate is COC1(C#CC2C=CC(OC(C)=O)C(COC(C)=O)O2)CCCCC1.
What is the InChIKey of [3-acetyloxy-6-[2-(1-methoxycyclohexyl)ethynyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The InChIKey is BQIZFVANVXCUDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O6/c1-14(20)23-13-18-17(24-15(2)21)8-7-16(25-18)9-12-19(22-3)10-5-4-6-11-19/h7-8,16-18H,4-6,10-11,13H2,1-3H3.
What are the key properties of [3-acetyloxy-6-[2-(1-methoxycyclohexyl)ethynyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
[3-acetyloxy-6-[2-(1-methoxycyclohexyl)ethynyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate has a molecular weight of 350.41 g/mol, XLogP of 2.16, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyloxy-6-[2-(1-methoxycyclohexyl)ethynyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate is sourced from PubChem (CID 16758928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).