[3,4,5-trihydroxy-6-[[3-hydroxy-1,4-bis(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]oxy]oxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate

C34H38O15 — CID 162930871

IUPAC[3,4,5-trihydroxy-6-[[3-hydroxy-1,4-bis(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]oxy]oxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate
SMILESCOc1cc(C2OC(OC3OC(COC(=O)Cc4ccc(O)cc4)C(O)C(O)C3O)C3C(c4ccc(O)c(OC)c4)OC(O)C23)ccc1O
InChIInChI=1S/C34H38O15/c1-43-21-12-16(5-9-19(21)36)30-25-26(31(47-32(25)42)17-6-10-20(37)22(13-17)44-2)33(48-30)49-34-29(41)28(40)27(39)23(46-34)14-45-24(38)11-15-3-7-18(35)8-4-15/h3-10,12-13,23,25-37,39-42H,11,14H2,1-2H3
InChIKeyCYPVRBWGMJPESR-UHFFFAOYSA-N
MW686.66 g/mol
LogP1.15
Rot. Bonds10

About [3,4,5-trihydroxy-6-[[3-hydroxy-1,4-bis(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]oxy]oxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate

[3,4,5-trihydroxy-6-[[3-hydroxy-1,4-bis(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]oxy]oxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate (PubChem CID 162930871) has the molecular formula C34H38O15 and a molecular weight of 686.66 g/mol. Its IUPAC name is [3,4,5-trihydroxy-6-[[3-hydroxy-1,4-bis(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]oxy]oxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate.

Molecular Properties

Compound Name[3,4,5-trihydroxy-6-[[3-hydroxy-1,4-bis(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]oxy]oxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate
PubChem CID162930871
Molecular FormulaC34H38O15
Molecular Weight686.66 g/mol
Exact Mass686.22
IUPAC Name[3,4,5-trihydroxy-6-[[3-hydroxy-1,4-bis(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]oxy]oxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate
SMILESCOc1cc(C2OC(OC3OC(COC(=O)Cc4ccc(O)cc4)C(O)C(O)C3O)C3C(c4ccc(O)c(OC)c4)OC(O)C23)ccc1O
InChIInChI=1S/C34H38O15/c1-43-21-12-16(5-9-19(21)36)30-25-26(31(47-32(25)42)17-6-10-20(37)22(13-17)44-2)33(48-30)49-34-29(41)28(40)27(39)23(46-34)14-45-24(38)11-15-3-7-18(35)8-4-15/h3-10,12-13,23,25-37,39-42H,11,14H2,1-2H3
InChIKeyCYPVRBWGMJPESR-UHFFFAOYSA-N
XLogP1.15
TPSA223.29 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500686.66
LogP ≤ 51.15
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Analyze [3,4,5-trihydroxy-6-[[3-hydroxy-1,4-bis(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]oxy]oxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate with MolForge

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Related Compounds

[(2R,3S,4S,5S,6S)-6-[4-[(3S,3aS,6S,6aR)-3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-3,4-dihydroxy-5-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 162823288
[(2R,3S,4S,5S,6S)-6-[4-[(3S,3aS,6R,6aS)-3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-3,4-dihydroxy-5-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 162823290
[(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-hydroxybutanoate
CID 54753788
[(2R,3S,4S,5R,6S)-6-[4-[(3S,3aR,6S,6aR)-3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate
CID 78319676
(2R,3R,4S,5S,6R)-2-[(2S,3R,4S,5R)-2,5-bis(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 101497659
(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R)-2,5-bis(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 102420646
(3,4,5,6-tetrahydroxyoxan-2-yl)methyl 4-hydroxy-3-methoxybenzoate
CID 14483897
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxy-3-methoxyphenoxy)oxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate
CID 71496293
[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[[(2S)-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxan-2-yl]methyl acetate
CID 162992450
[(2R,3S,4S,5R,6R)-6-[[(3aS,5aR,6R,9aS,9bS)-9-[[2-(4-hydroxyphenyl)acetyl]oxymethyl]-5a-methyl-3-methylidene-2-oxo-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-6-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate
CID 11714562
(2S,3R,4S,5S,6R)-2-[[(2S,3R,4R)-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162955391
[(2R,3S,4S,5R,6S)-6-[4-[(3S,3aR,6S,6aR)-3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 163031342

Frequently Asked Questions

What is the IUPAC name of [3,4,5-trihydroxy-6-[[3-hydroxy-1,4-bis(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]oxy]oxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate?
The IUPAC name of [3,4,5-trihydroxy-6-[[3-hydroxy-1,4-bis(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]oxy]oxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate (CID 162930871) is [3,4,5-trihydroxy-6-[[3-hydroxy-1,4-bis(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]oxy]oxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate.
What is the SMILES notation for [3,4,5-trihydroxy-6-[[3-hydroxy-1,4-bis(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]oxy]oxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate?
The canonical SMILES for [3,4,5-trihydroxy-6-[[3-hydroxy-1,4-bis(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]oxy]oxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate is COc1cc(C2OC(OC3OC(COC(=O)Cc4ccc(O)cc4)C(O)C(O)C3O)C3C(c4ccc(O)c(OC)c4)OC(O)C23)ccc1O.
What is the InChIKey of [3,4,5-trihydroxy-6-[[3-hydroxy-1,4-bis(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]oxy]oxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate?
The InChIKey is CYPVRBWGMJPESR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38O15/c1-43-21-12-16(5-9-19(21)36)30-25-26(31(47-32(25)42)17-6-10-20(37)22(13-17)44-2)33(48-30)49-34-29(41)28(40)27(39)23(46-34)14-45-24(38)11-15-3-7-18(35)8-4-15/h3-10,12-13,23,25-37,39-42H,11,14H2,1-2H3.
What are the key properties of [3,4,5-trihydroxy-6-[[3-hydroxy-1,4-bis(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]oxy]oxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate?
[3,4,5-trihydroxy-6-[[3-hydroxy-1,4-bis(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]oxy]oxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate has a molecular weight of 686.66 g/mol, XLogP of 1.15, 10 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4,5-trihydroxy-6-[[3-hydroxy-1,4-bis(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]oxy]oxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate is sourced from PubChem (CID 162930871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).