[1-(hydroxymethyl)-3-methoxycarbonyloxy-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl] methyl carbonate

C11H12O8 — CID 70199559

IUPAC[1-(hydroxymethyl)-3-methoxycarbonyloxy-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl] methyl carbonate
SMILESCOC(=O)OC1=C(OC(=O)OC)C2(CO)C=CC1O2
InChIInChI=1S/C11H12O8/c1-15-9(13)17-7-6-3-4-11(5-12,19-6)8(7)18-10(14)16-2/h3-4,6,12H,5H2,1-2H3
InChIKeyPEFSAQMYRNAWPV-UHFFFAOYSA-N
MW272.21 g/mol
LogP0.46
Rot. Bonds3

About [1-(hydroxymethyl)-3-methoxycarbonyloxy-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl] methyl carbonate

[1-(hydroxymethyl)-3-methoxycarbonyloxy-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl] methyl carbonate (PubChem CID 70199559) has the molecular formula C11H12O8 and a molecular weight of 272.21 g/mol. Its IUPAC name is [1-(hydroxymethyl)-3-methoxycarbonyloxy-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl] methyl carbonate.

Molecular Properties

Compound Name[1-(hydroxymethyl)-3-methoxycarbonyloxy-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl] methyl carbonate
PubChem CID70199559
Molecular FormulaC11H12O8
Molecular Weight272.21 g/mol
Exact Mass272.05
IUPAC Name[1-(hydroxymethyl)-3-methoxycarbonyloxy-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl] methyl carbonate
SMILESCOC(=O)OC1=C(OC(=O)OC)C2(CO)C=CC1O2
InChIInChI=1S/C11H12O8/c1-15-9(13)17-7-6-3-4-11(5-12,19-6)8(7)18-10(14)16-2/h3-4,6,12H,5H2,1-2H3
InChIKeyPEFSAQMYRNAWPV-UHFFFAOYSA-N
XLogP0.46
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.21
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(hydroxymethyl)-3-methoxycarbonyloxy-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl] methyl carbonate?
The IUPAC name of [1-(hydroxymethyl)-3-methoxycarbonyloxy-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl] methyl carbonate (CID 70199559) is [1-(hydroxymethyl)-3-methoxycarbonyloxy-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl] methyl carbonate.
What is the SMILES notation for [1-(hydroxymethyl)-3-methoxycarbonyloxy-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl] methyl carbonate?
The canonical SMILES for [1-(hydroxymethyl)-3-methoxycarbonyloxy-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl] methyl carbonate is COC(=O)OC1=C(OC(=O)OC)C2(CO)C=CC1O2.
What is the InChIKey of [1-(hydroxymethyl)-3-methoxycarbonyloxy-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl] methyl carbonate?
The InChIKey is PEFSAQMYRNAWPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O8/c1-15-9(13)17-7-6-3-4-11(5-12,19-6)8(7)18-10(14)16-2/h3-4,6,12H,5H2,1-2H3.
What are the key properties of [1-(hydroxymethyl)-3-methoxycarbonyloxy-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl] methyl carbonate?
[1-(hydroxymethyl)-3-methoxycarbonyloxy-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl] methyl carbonate has a molecular weight of 272.21 g/mol, XLogP of 0.46, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(hydroxymethyl)-3-methoxycarbonyloxy-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl] methyl carbonate is sourced from PubChem (CID 70199559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).