[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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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).