(4,5,6-trihydroxy-3-methoxyoxan-2-yl) formate

C7H12O7 — CID 58513034

IUPAC(4,5,6-trihydroxy-3-methoxyoxan-2-yl) formate
SMILESCOC1C(OC=O)OC(O)C(O)C1O
InChIInChI=1S/C7H12O7/c1-12-5-3(9)4(10)6(11)14-7(5)13-2-8/h2-7,9-11H,1H3
InChIKeyBHPOUTPEGKVMCQ-UHFFFAOYSA-N
MW208.17 g/mol
LogP-2.43
Rot. Bonds3

About (4,5,6-trihydroxy-3-methoxyoxan-2-yl) formate

(4,5,6-trihydroxy-3-methoxyoxan-2-yl) formate (PubChem CID 58513034) has the molecular formula C7H12O7 and a molecular weight of 208.17 g/mol. Its IUPAC name is (4,5,6-trihydroxy-3-methoxyoxan-2-yl) formate.

Molecular Properties

Compound Name(4,5,6-trihydroxy-3-methoxyoxan-2-yl) formate
PubChem CID58513034
Molecular FormulaC7H12O7
Molecular Weight208.17 g/mol
Exact Mass208.06
IUPAC Name(4,5,6-trihydroxy-3-methoxyoxan-2-yl) formate
SMILESCOC1C(OC=O)OC(O)C(O)C1O
InChIInChI=1S/C7H12O7/c1-12-5-3(9)4(10)6(11)14-7(5)13-2-8/h2-7,9-11H,1H3
InChIKeyBHPOUTPEGKVMCQ-UHFFFAOYSA-N
XLogP-2.43
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.17
LogP ≤ 5-2.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(3S,5S)-5-acetamido-4-[(3S,5S)-3,4-dihydroxy-5-methoxy-6-methylperoxyoxan-2-yl]oxy-3-hydroxy-6-methoxyoxan-2-yl] formate
CID 89176586
(4,5-dihydroxy-6-methoxyoxan-2-yl) formate
CID 89225737
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-5,6-dimethoxyoxane-3,4-diol
CID 11117256
5-methoxyoxolane-2,3,4-triol
CID 122494930
(2R,3S,4S,5S,6S)-5-methoxy-6-methyloxane-2,3,4-triol
CID 156614259
[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] formate
CID 174303311
1-[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]propan-2-one
CID 57129266
(2S,3S,4R,5R,6S,7S)-7-(hydroxymethyl)-6-methoxyoxepane-2,3,4,5-tetrol
CID 90798926
1-[(3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]propan-2-one
CID 25052644
(2R,3S,4R,5R,6S)-6-(hydroxymethyl)-3-methoxyoxane-2,4,5-triol
CID 67720038
1-(3,4,5,6-tetrahydroxyoxan-2-yl)propan-2-one
CID 142408059
[(3S,4R,6R)-3-[(2R,4S,5S)-3-amino-6-(hydroxymethyl)-4,5-dimethyloxan-2-yl]oxy-6-[(2S,3S,6R)-6-[(2S,3S,6R)-6-[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-2-formyloxy-4-methoxy-5-methyloxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-methoxy-4-methyloxan-2-yl] formate
CID 88933463

Frequently Asked Questions

What is the IUPAC name of (4,5,6-trihydroxy-3-methoxyoxan-2-yl) formate?
The IUPAC name of (4,5,6-trihydroxy-3-methoxyoxan-2-yl) formate (CID 58513034) is (4,5,6-trihydroxy-3-methoxyoxan-2-yl) formate.
What is the SMILES notation for (4,5,6-trihydroxy-3-methoxyoxan-2-yl) formate?
The canonical SMILES for (4,5,6-trihydroxy-3-methoxyoxan-2-yl) formate is COC1C(OC=O)OC(O)C(O)C1O.
What is the InChIKey of (4,5,6-trihydroxy-3-methoxyoxan-2-yl) formate?
The InChIKey is BHPOUTPEGKVMCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O7/c1-12-5-3(9)4(10)6(11)14-7(5)13-2-8/h2-7,9-11H,1H3.
What are the key properties of (4,5,6-trihydroxy-3-methoxyoxan-2-yl) formate?
(4,5,6-trihydroxy-3-methoxyoxan-2-yl) formate has a molecular weight of 208.17 g/mol, XLogP of -2.43, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5,6-trihydroxy-3-methoxyoxan-2-yl) formate is sourced from PubChem (CID 58513034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).