[4-hydroxy-4-(hydroxymethyl)-2-[[3,4,5-trihydroxy-6-(6-methoxy-2-oxochromen-7-yl)oxyoxan-2-yl]methoxy]oxolan-3-yl] 4-hydroxy-3,5-dimethoxybenzoate

C30H34O17 — CID 75165984

IUPAC[4-hydroxy-4-(hydroxymethyl)-2-[[3,4,5-trihydroxy-6-(6-methoxy-2-oxochromen-7-yl)oxyoxan-2-yl]methoxy]oxolan-3-yl] 4-hydroxy-3,5-dimethoxybenzoate
SMILESCOc1cc2ccc(=O)oc2cc1OC1OC(COC2OCC(O)(CO)C2OC(=O)c2cc(OC)c(O)c(OC)c2)C(O)C(O)C1O
InChIInChI=1S/C30H34O17/c1-39-16-6-13-4-5-21(32)44-15(13)9-17(16)45-28-25(36)24(35)23(34)20(46-28)10-42-29-26(30(38,11-31)12-43-29)47-27(37)14-7-18(40-2)22(33)19(8-14)41-3/h4-9,20,23-26,28-29,31,33-36,38H,10-12H2,1-3H3
InChIKeyXDFZHOCRMUCACA-UHFFFAOYSA-N
MW666.59 g/mol
LogP-0.97
Rot. Bonds11

About [4-hydroxy-4-(hydroxymethyl)-2-[[3,4,5-trihydroxy-6-(6-methoxy-2-oxochromen-7-yl)oxyoxan-2-yl]methoxy]oxolan-3-yl] 4-hydroxy-3,5-dimethoxybenzoate

[4-hydroxy-4-(hydroxymethyl)-2-[[3,4,5-trihydroxy-6-(6-methoxy-2-oxochromen-7-yl)oxyoxan-2-yl]methoxy]oxolan-3-yl] 4-hydroxy-3,5-dimethoxybenzoate (PubChem CID 75165984) has the molecular formula C30H34O17 and a molecular weight of 666.59 g/mol. Its IUPAC name is [4-hydroxy-4-(hydroxymethyl)-2-[[3,4,5-trihydroxy-6-(6-methoxy-2-oxochromen-7-yl)oxyoxan-2-yl]methoxy]oxolan-3-yl] 4-hydroxy-3,5-dimethoxybenzoate.

Molecular Properties

Compound Name[4-hydroxy-4-(hydroxymethyl)-2-[[3,4,5-trihydroxy-6-(6-methoxy-2-oxochromen-7-yl)oxyoxan-2-yl]methoxy]oxolan-3-yl] 4-hydroxy-3,5-dimethoxybenzoate
PubChem CID75165984
Molecular FormulaC30H34O17
Molecular Weight666.59 g/mol
Exact Mass666.18
IUPAC Name[4-hydroxy-4-(hydroxymethyl)-2-[[3,4,5-trihydroxy-6-(6-methoxy-2-oxochromen-7-yl)oxyoxan-2-yl]methoxy]oxolan-3-yl] 4-hydroxy-3,5-dimethoxybenzoate
SMILESCOc1cc2ccc(=O)oc2cc1OC1OC(COC2OCC(O)(CO)C2OC(=O)c2cc(OC)c(O)c(OC)c2)C(O)C(O)C1O
InChIInChI=1S/C30H34O17/c1-39-16-6-13-4-5-21(32)44-15(13)9-17(16)45-28-25(36)24(35)23(34)20(46-28)10-42-29-26(30(38,11-31)12-43-29)47-27(37)14-7-18(40-2)22(33)19(8-14)41-3/h4-9,20,23-26,28-29,31,33-36,38H,10-12H2,1-3H3
InChIKeyXDFZHOCRMUCACA-UHFFFAOYSA-N
XLogP-0.97
TPSA242.50 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500666.59
LogP ≤ 5-0.97
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze [4-hydroxy-4-(hydroxymethyl)-2-[[3,4,5-trihydroxy-6-(6-methoxy-2-oxochromen-7-yl)oxyoxan-2-yl]methoxy]oxolan-3-yl] 4-hydroxy-3,5-dimethoxybenzoate with MolForge

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Related Compounds

[(2R,3R,4R)-4-hydroxy-4-(hydroxymethyl)-2-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(6-methoxy-2-oxochromen-7-yl)oxyoxan-2-yl]methoxy]oxolan-3-yl] 4-hydroxy-3,5-dimethoxybenzoate
CID 46184810
7-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-8-hydroxy-6-methoxychromen-2-one
CID 162999203
7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-8-hydroxy-6-methoxychromen-2-one
CID 162999204
[(3R,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(6-methoxy-2-oxochromen-7-yl)oxyoxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate
CID 163054358
7-[(2R,3S,4R,5R,6S)-6-[[(2S,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxychromen-2-one
CID 154828206
[3,4-dihydroxy-5-[[3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methoxy]oxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate
CID 163082538
6-methoxy-7-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-[[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-2-one
CID 163030985
6-methoxy-7-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-2-one
CID 163030987
7-methoxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
CID 162876702
(2R,3S,4R,5R,6S)-2-[[(2R,3R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(4-hydroxy-3,5-dimethoxyphenoxy)oxane-3,4,5-triol
CID 23304284
[3,4,5-trihydroxy-6-(7-hydroxy-2-oxochromen-6-yl)oxyoxan-2-yl]methyl 3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
CID 73307032
7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-methoxychromen-2-one
CID 102469704

Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-4-(hydroxymethyl)-2-[[3,4,5-trihydroxy-6-(6-methoxy-2-oxochromen-7-yl)oxyoxan-2-yl]methoxy]oxolan-3-yl] 4-hydroxy-3,5-dimethoxybenzoate?
The IUPAC name of [4-hydroxy-4-(hydroxymethyl)-2-[[3,4,5-trihydroxy-6-(6-methoxy-2-oxochromen-7-yl)oxyoxan-2-yl]methoxy]oxolan-3-yl] 4-hydroxy-3,5-dimethoxybenzoate (CID 75165984) is [4-hydroxy-4-(hydroxymethyl)-2-[[3,4,5-trihydroxy-6-(6-methoxy-2-oxochromen-7-yl)oxyoxan-2-yl]methoxy]oxolan-3-yl] 4-hydroxy-3,5-dimethoxybenzoate.
What is the SMILES notation for [4-hydroxy-4-(hydroxymethyl)-2-[[3,4,5-trihydroxy-6-(6-methoxy-2-oxochromen-7-yl)oxyoxan-2-yl]methoxy]oxolan-3-yl] 4-hydroxy-3,5-dimethoxybenzoate?
The canonical SMILES for [4-hydroxy-4-(hydroxymethyl)-2-[[3,4,5-trihydroxy-6-(6-methoxy-2-oxochromen-7-yl)oxyoxan-2-yl]methoxy]oxolan-3-yl] 4-hydroxy-3,5-dimethoxybenzoate is COc1cc2ccc(=O)oc2cc1OC1OC(COC2OCC(O)(CO)C2OC(=O)c2cc(OC)c(O)c(OC)c2)C(O)C(O)C1O.
What is the InChIKey of [4-hydroxy-4-(hydroxymethyl)-2-[[3,4,5-trihydroxy-6-(6-methoxy-2-oxochromen-7-yl)oxyoxan-2-yl]methoxy]oxolan-3-yl] 4-hydroxy-3,5-dimethoxybenzoate?
The InChIKey is XDFZHOCRMUCACA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34O17/c1-39-16-6-13-4-5-21(32)44-15(13)9-17(16)45-28-25(36)24(35)23(34)20(46-28)10-42-29-26(30(38,11-31)12-43-29)47-27(37)14-7-18(40-2)22(33)19(8-14)41-3/h4-9,20,23-26,28-29,31,33-36,38H,10-12H2,1-3H3.
What are the key properties of [4-hydroxy-4-(hydroxymethyl)-2-[[3,4,5-trihydroxy-6-(6-methoxy-2-oxochromen-7-yl)oxyoxan-2-yl]methoxy]oxolan-3-yl] 4-hydroxy-3,5-dimethoxybenzoate?
[4-hydroxy-4-(hydroxymethyl)-2-[[3,4,5-trihydroxy-6-(6-methoxy-2-oxochromen-7-yl)oxyoxan-2-yl]methoxy]oxolan-3-yl] 4-hydroxy-3,5-dimethoxybenzoate has a molecular weight of 666.59 g/mol, XLogP of -0.97, 11 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-4-(hydroxymethyl)-2-[[3,4,5-trihydroxy-6-(6-methoxy-2-oxochromen-7-yl)oxyoxan-2-yl]methoxy]oxolan-3-yl] 4-hydroxy-3,5-dimethoxybenzoate is sourced from PubChem (CID 75165984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).