[2-(ethoxycarbonyloxymethyl)-6-oct-1-ynyl-3,6-dihydro-2H-pyran-3-yl] ethyl carbonate

C20H30O7 — CID 16758933

IUPAC[2-(ethoxycarbonyloxymethyl)-6-oct-1-ynyl-3,6-dihydro-2H-pyran-3-yl] ethyl carbonate
SMILESCCCCCCC#CC1C=CC(OC(=O)OCC)C(COC(=O)OCC)O1
InChIInChI=1S/C20H30O7/c1-4-7-8-9-10-11-12-16-13-14-17(27-20(22)24-6-3)18(26-16)15-25-19(21)23-5-2/h13-14,16-18H,4-10,15H2,1-3H3
InChIKeyWYCXKVTXXPIGLG-UHFFFAOYSA-N
MW382.45 g/mol
LogP4.00
Rot. Bonds9

About [2-(ethoxycarbonyloxymethyl)-6-oct-1-ynyl-3,6-dihydro-2H-pyran-3-yl] ethyl carbonate

[2-(ethoxycarbonyloxymethyl)-6-oct-1-ynyl-3,6-dihydro-2H-pyran-3-yl] ethyl carbonate (PubChem CID 16758933) has the molecular formula C20H30O7 and a molecular weight of 382.45 g/mol. Its IUPAC name is [2-(ethoxycarbonyloxymethyl)-6-oct-1-ynyl-3,6-dihydro-2H-pyran-3-yl] ethyl carbonate.

Molecular Properties

Compound Name[2-(ethoxycarbonyloxymethyl)-6-oct-1-ynyl-3,6-dihydro-2H-pyran-3-yl] ethyl carbonate
PubChem CID16758933
Molecular FormulaC20H30O7
Molecular Weight382.45 g/mol
Exact Mass382.20
IUPAC Name[2-(ethoxycarbonyloxymethyl)-6-oct-1-ynyl-3,6-dihydro-2H-pyran-3-yl] ethyl carbonate
SMILESCCCCCCC#CC1C=CC(OC(=O)OCC)C(COC(=O)OCC)O1
InChIInChI=1S/C20H30O7/c1-4-7-8-9-10-11-12-16-13-14-17(27-20(22)24-6-3)18(26-16)15-25-19(21)23-5-2/h13-14,16-18H,4-10,15H2,1-3H3
InChIKeyWYCXKVTXXPIGLG-UHFFFAOYSA-N
XLogP4.00
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3-acetyloxy-6-hex-1-ynyl-3,6-dihydro-2H-pyran-2-yl)methyl acetate
CID 16758832
[2-(ethoxycarbonyloxymethyl)-6-prop-2-enyl-3,6-dihydro-2H-pyran-3-yl] ethyl carbonate
CID 16758931
[(2R,3S,6R)-2-(ethoxycarbonyloxymethyl)-6-prop-2-enyl-3,6-dihydro-2H-pyran-3-yl] ethyl carbonate
CID 9548537
[(2R,3S,6S)-3-acetyloxy-6-oct-1-ynyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 23786340
[6-(3,3-dimethylbut-1-ynyl)-3-ethoxycarbonyloxy-3,6-dihydro-2H-pyran-2-yl]methyl ethyl carbonate
CID 16758932
(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,3R,6R)-2-(ethoxycarbonyloxymethyl)-6-prop-2-enyl-3,6-dihydro-2H-pyran-3-yl] ethyl carbonate
CID 49859499
[(3S,6S)-3-acetyloxy-6-but-3-ynoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 6612641
[(2R,3S,6S)-3-acetyloxy-6-but-3-ynoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 15143760
[(2R,3S,6S)-3-acetyloxy-6-but-3-yn-2-yloxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 49818068

Frequently Asked Questions

What is the IUPAC name of [2-(ethoxycarbonyloxymethyl)-6-oct-1-ynyl-3,6-dihydro-2H-pyran-3-yl] ethyl carbonate?
The IUPAC name of [2-(ethoxycarbonyloxymethyl)-6-oct-1-ynyl-3,6-dihydro-2H-pyran-3-yl] ethyl carbonate (CID 16758933) is [2-(ethoxycarbonyloxymethyl)-6-oct-1-ynyl-3,6-dihydro-2H-pyran-3-yl] ethyl carbonate.
What is the SMILES notation for [2-(ethoxycarbonyloxymethyl)-6-oct-1-ynyl-3,6-dihydro-2H-pyran-3-yl] ethyl carbonate?
The canonical SMILES for [2-(ethoxycarbonyloxymethyl)-6-oct-1-ynyl-3,6-dihydro-2H-pyran-3-yl] ethyl carbonate is CCCCCCC#CC1C=CC(OC(=O)OCC)C(COC(=O)OCC)O1.
What is the InChIKey of [2-(ethoxycarbonyloxymethyl)-6-oct-1-ynyl-3,6-dihydro-2H-pyran-3-yl] ethyl carbonate?
The InChIKey is WYCXKVTXXPIGLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O7/c1-4-7-8-9-10-11-12-16-13-14-17(27-20(22)24-6-3)18(26-16)15-25-19(21)23-5-2/h13-14,16-18H,4-10,15H2,1-3H3.
What are the key properties of [2-(ethoxycarbonyloxymethyl)-6-oct-1-ynyl-3,6-dihydro-2H-pyran-3-yl] ethyl carbonate?
[2-(ethoxycarbonyloxymethyl)-6-oct-1-ynyl-3,6-dihydro-2H-pyran-3-yl] ethyl carbonate has a molecular weight of 382.45 g/mol, XLogP of 4.00, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(ethoxycarbonyloxymethyl)-6-oct-1-ynyl-3,6-dihydro-2H-pyran-3-yl] ethyl carbonate is sourced from PubChem (CID 16758933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).