[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 3-hydroxy-2-methoxy-6-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxybenzoate

C27H34O15 — CID 162974280

IUPAC[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 3-hydroxy-2-methoxy-6-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxybenzoate
SMILESCOc1c(O)ccc(OC2OC(C)C(O)C(O)C2O)c1C(=O)OCc1ccccc1OC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C27H34O15/c1-11-18(30)20(32)22(34)26(39-11)41-15-8-7-13(29)24(37-2)17(15)25(36)38-10-12-5-3-4-6-14(12)40-27-23(35)21(33)19(31)16(9-28)42-27/h3-8,11,16,18-23,26-35H,9-10H2,1-2H3
InChIKeyLEDXJXTWBJXPDL-UHFFFAOYSA-N
MW598.55 g/mol
LogP-1.86
Rot. Bonds9

About [2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 3-hydroxy-2-methoxy-6-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxybenzoate

[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 3-hydroxy-2-methoxy-6-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxybenzoate (PubChem CID 162974280) has the molecular formula C27H34O15 and a molecular weight of 598.55 g/mol. Its IUPAC name is [2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 3-hydroxy-2-methoxy-6-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxybenzoate.

Molecular Properties

Compound Name[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 3-hydroxy-2-methoxy-6-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxybenzoate
PubChem CID162974280
Molecular FormulaC27H34O15
Molecular Weight598.55 g/mol
Exact Mass598.19
IUPAC Name[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 3-hydroxy-2-methoxy-6-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxybenzoate
SMILESCOc1c(O)ccc(OC2OC(C)C(O)C(O)C2O)c1C(=O)OCc1ccccc1OC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C27H34O15/c1-11-18(30)20(32)22(34)26(39-11)41-15-8-7-13(29)24(37-2)17(15)25(36)38-10-12-5-3-4-6-14(12)40-27-23(35)21(33)19(31)16(9-28)42-27/h3-8,11,16,18-23,26-35H,9-10H2,1-2H3
InChIKeyLEDXJXTWBJXPDL-UHFFFAOYSA-N
XLogP-1.86
TPSA234.29 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500598.55
LogP ≤ 5-1.86
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

Analyze [2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 3-hydroxy-2-methoxy-6-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxybenzoate with MolForge

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Related Compounds

[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2,3-dihydroxy-6-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxybenzoate
CID 162872558
[5-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2,6-dimethoxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
CID 163069122
[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
CID 14311133
[5-hydroxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl benzoate
CID 101244598
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[2-(hydroxymethyl)phenoxy]oxane-3,4,5-triol
CID 21252322
2-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetic acid
CID 10979933
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(2-methoxyphenoxy)oxane-3,4,5-triol
CID 70179974
(2S,3S,4R,5R,6R)-2-(hydroxymethyl)-6-(2-methoxyphenoxy)oxane-3,4,5-triol
CID 742489
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol
CID 91598575
methyl 4-hydroxy-2-[[5-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]amino]-3-methoxybenzoate
CID 71698554
(2S,3R,4S,5S,6R)-2-[2-[(4-ethylphenyl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10109940
(2R,3R,4S,5S,6R)-2-[2-[(4-ethylphenyl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 69014613

Frequently Asked Questions

What is the IUPAC name of [2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 3-hydroxy-2-methoxy-6-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxybenzoate?
The IUPAC name of [2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 3-hydroxy-2-methoxy-6-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxybenzoate (CID 162974280) is [2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 3-hydroxy-2-methoxy-6-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxybenzoate.
What is the SMILES notation for [2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 3-hydroxy-2-methoxy-6-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxybenzoate?
The canonical SMILES for [2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 3-hydroxy-2-methoxy-6-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxybenzoate is COc1c(O)ccc(OC2OC(C)C(O)C(O)C2O)c1C(=O)OCc1ccccc1OC1OC(CO)C(O)C(O)C1O.
What is the InChIKey of [2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 3-hydroxy-2-methoxy-6-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxybenzoate?
The InChIKey is LEDXJXTWBJXPDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34O15/c1-11-18(30)20(32)22(34)26(39-11)41-15-8-7-13(29)24(37-2)17(15)25(36)38-10-12-5-3-4-6-14(12)40-27-23(35)21(33)19(31)16(9-28)42-27/h3-8,11,16,18-23,26-35H,9-10H2,1-2H3.
What are the key properties of [2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 3-hydroxy-2-methoxy-6-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxybenzoate?
[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 3-hydroxy-2-methoxy-6-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxybenzoate has a molecular weight of 598.55 g/mol, XLogP of -1.86, 9 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 3-hydroxy-2-methoxy-6-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxybenzoate is sourced from PubChem (CID 162974280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).