[2-methoxycarbonyloxy-4-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]phenyl] methyl carbonate

C19H18O10 — CID 86271617

IUPAC[2-methoxycarbonyloxy-4-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]phenyl] methyl carbonate
SMILESCOC(=O)Oc1ccc([C@H]2Oc3cc(O)cc(O)c3C[C@H]2O)cc1OC(=O)OC
InChIInChI=1S/C19H18O10/c1-25-18(23)28-14-4-3-9(5-16(14)29-19(24)26-2)17-13(22)8-11-12(21)6-10(20)7-15(11)27-17/h3-7,13,17,20-22H,8H2,1-2H3/t13-,17-/m1/s1
InChIKeyUIPAEQGWCDQNOP-CXAGYDPISA-N
MW406.34 g/mol
LogP2.43
Rot. Bonds3

About [2-methoxycarbonyloxy-4-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]phenyl] methyl carbonate

[2-methoxycarbonyloxy-4-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]phenyl] methyl carbonate (PubChem CID 86271617) has the molecular formula C19H18O10 and a molecular weight of 406.34 g/mol. Its IUPAC name is [2-methoxycarbonyloxy-4-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]phenyl] methyl carbonate.

Molecular Properties

Compound Name[2-methoxycarbonyloxy-4-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]phenyl] methyl carbonate
PubChem CID86271617
Molecular FormulaC19H18O10
Molecular Weight406.34 g/mol
Exact Mass406.09
IUPAC Name[2-methoxycarbonyloxy-4-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]phenyl] methyl carbonate
SMILESCOC(=O)Oc1ccc([C@H]2Oc3cc(O)cc(O)c3C[C@H]2O)cc1OC(=O)OC
InChIInChI=1S/C19H18O10/c1-25-18(23)28-14-4-3-9(5-16(14)29-19(24)26-2)17-13(22)8-11-12(21)6-10(20)7-15(11)27-17/h3-7,13,17,20-22H,8H2,1-2H3/t13-,17-/m1/s1
InChIKeyUIPAEQGWCDQNOP-CXAGYDPISA-N
XLogP2.43
TPSA140.98 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.34
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [2-methoxycarbonyloxy-4-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]phenyl] methyl carbonate with MolForge

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Related Compounds

[2-hydroxy-4-[(2R,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]phenyl] acetate
CID 102421449
[2-methoxy-4-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)phenyl] hydrogen sulfate
CID 71251657
[2-methoxy-5-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]phenyl] hydrogen sulfate
CID 71579211
2-(4-hydroxy-3,5-dimethoxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
CID 607273
2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
CID 1203
2-(4-methoxy-3-phenylmethoxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
CID 146393584
hydroxy-[2-hydroxy-4-[(2R,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]phenoxy]-oxophosphanium
CID 102455034
(2S,3S)-2-(3-hydroxy-4-methylphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
CID 126500545
3,4,5-trihydroxy-6-[2-methoxy-5-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)phenoxy]oxane-2-carboxylic acid
CID 78054226
benzene-1,3,5-triol;(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
CID 68742693
[(2R,3S)-2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] acetate
CID 10882910
butanedioic acid;(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
CID 175541834

Frequently Asked Questions

What is the IUPAC name of [2-methoxycarbonyloxy-4-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]phenyl] methyl carbonate?
The IUPAC name of [2-methoxycarbonyloxy-4-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]phenyl] methyl carbonate (CID 86271617) is [2-methoxycarbonyloxy-4-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]phenyl] methyl carbonate.
What is the SMILES notation for [2-methoxycarbonyloxy-4-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]phenyl] methyl carbonate?
The canonical SMILES for [2-methoxycarbonyloxy-4-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]phenyl] methyl carbonate is COC(=O)Oc1ccc([C@H]2Oc3cc(O)cc(O)c3C[C@H]2O)cc1OC(=O)OC.
What is the InChIKey of [2-methoxycarbonyloxy-4-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]phenyl] methyl carbonate?
The InChIKey is UIPAEQGWCDQNOP-CXAGYDPISA-N. The full InChI is InChI=1S/C19H18O10/c1-25-18(23)28-14-4-3-9(5-16(14)29-19(24)26-2)17-13(22)8-11-12(21)6-10(20)7-15(11)27-17/h3-7,13,17,20-22H,8H2,1-2H3/t13-,17-/m1/s1.
What are the key properties of [2-methoxycarbonyloxy-4-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]phenyl] methyl carbonate?
[2-methoxycarbonyloxy-4-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]phenyl] methyl carbonate has a molecular weight of 406.34 g/mol, XLogP of 2.43, 3 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxycarbonyloxy-4-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]phenyl] methyl carbonate is sourced from PubChem (CID 86271617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).