[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[4-[(2R,3R)-4-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(hydroxymethyl)butyl]-2-methoxyphenoxy]oxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate

C34H42O14 — CID 163079231

IUPAC[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[4-[(2R,3R)-4-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(hydroxymethyl)butyl]-2-methoxyphenoxy]oxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate
SMILESCOc1cc(C[C@@H](CO)[C@H](CO)Cc2ccc(O[C@H]3O[C@H](COC(=O)c4ccc(O)c(OC)c4)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)ccc1O
InChIInChI=1S/C34H42O14/c1-43-26-12-18(4-7-23(26)37)10-21(15-35)22(16-36)11-19-5-9-25(28(13-19)45-3)47-34-32(41)31(40)30(39)29(48-34)17-46-33(42)20-6-8-24(38)27(14-20)44-2/h4-9,12-14,21-22,29-32,34-41H,10-11,15-17H2,1-3H3/t21-,22-,29+,30+,31-,32+,34-/m0/s1
InChIKeyNKHSFGPHYNZXLV-PNMUSRFWSA-N
MW674.70 g/mol
LogP1.17
Rot. Bonds15

About [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[4-[(2R,3R)-4-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(hydroxymethyl)butyl]-2-methoxyphenoxy]oxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate

[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[4-[(2R,3R)-4-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(hydroxymethyl)butyl]-2-methoxyphenoxy]oxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate (PubChem CID 163079231) has the molecular formula C34H42O14 and a molecular weight of 674.70 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[4-[(2R,3R)-4-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(hydroxymethyl)butyl]-2-methoxyphenoxy]oxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[4-[(2R,3R)-4-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(hydroxymethyl)butyl]-2-methoxyphenoxy]oxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate
PubChem CID163079231
Molecular FormulaC34H42O14
Molecular Weight674.70 g/mol
Exact Mass674.26
IUPAC Name[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[4-[(2R,3R)-4-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(hydroxymethyl)butyl]-2-methoxyphenoxy]oxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate
SMILESCOc1cc(C[C@@H](CO)[C@H](CO)Cc2ccc(O[C@H]3O[C@H](COC(=O)c4ccc(O)c(OC)c4)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)ccc1O
InChIInChI=1S/C34H42O14/c1-43-26-12-18(4-7-23(26)37)10-21(15-35)22(16-36)11-19-5-9-25(28(13-19)45-3)47-34-32(41)31(40)30(39)29(48-34)17-46-33(42)20-6-8-24(38)27(14-20)44-2/h4-9,12-14,21-22,29-32,34-41H,10-11,15-17H2,1-3H3/t21-,22-,29+,30+,31-,32+,34-/m0/s1
InChIKeyNKHSFGPHYNZXLV-PNMUSRFWSA-N
XLogP1.17
TPSA214.06 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500674.70
LogP ≤ 51.17
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Analyze [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[4-[(2R,3R)-4-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(hydroxymethyl)butyl]-2-methoxyphenoxy]oxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate with MolForge

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Related Compounds

(2S,3R,4S,5S,6R)-2-[4-[(2R,3R)-4-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(hydroxymethyl)butyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 45359589
[(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,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
[3,4,5-trihydroxy-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxan-2-yl]methyl benzoate
CID 162932292
(3,4,5,6-tetrahydroxyoxan-2-yl)methyl 4-hydroxy-3-methoxybenzoate
CID 14483897
[6-(4-acetyl-2-methoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxybenzoate
CID 72792230
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxy-2-methoxyphenoxy)oxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate
CID 86337936
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R)-4-(4-hydroxyphenyl)butan-2-yl]oxyoxan-2-yl]methyl 3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
CID 162996724
[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
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[(2S)-1-hydroxypropan-2-yl]-2-methoxyphenoxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
CID 163011344
1-(4-hydroxy-3-methoxyphenyl)-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutan-1-one
CID 162995595
(2R,3S)-3-[(3,4-dimethoxyphenyl)methyl]-4-hydroxy-2-[[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]methyl]butanoic acid
CID 102083234

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[4-[(2R,3R)-4-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(hydroxymethyl)butyl]-2-methoxyphenoxy]oxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate?
The IUPAC name of [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[4-[(2R,3R)-4-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(hydroxymethyl)butyl]-2-methoxyphenoxy]oxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate (CID 163079231) is [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[4-[(2R,3R)-4-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(hydroxymethyl)butyl]-2-methoxyphenoxy]oxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate.
What is the SMILES notation for [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[4-[(2R,3R)-4-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(hydroxymethyl)butyl]-2-methoxyphenoxy]oxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate?
The canonical SMILES for [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[4-[(2R,3R)-4-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(hydroxymethyl)butyl]-2-methoxyphenoxy]oxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate is COc1cc(C[C@@H](CO)[C@H](CO)Cc2ccc(O[C@H]3O[C@H](COC(=O)c4ccc(O)c(OC)c4)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)ccc1O.
What is the InChIKey of [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[4-[(2R,3R)-4-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(hydroxymethyl)butyl]-2-methoxyphenoxy]oxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate?
The InChIKey is NKHSFGPHYNZXLV-PNMUSRFWSA-N. The full InChI is InChI=1S/C34H42O14/c1-43-26-12-18(4-7-23(26)37)10-21(15-35)22(16-36)11-19-5-9-25(28(13-19)45-3)47-34-32(41)31(40)30(39)29(48-34)17-46-33(42)20-6-8-24(38)27(14-20)44-2/h4-9,12-14,21-22,29-32,34-41H,10-11,15-17H2,1-3H3/t21-,22-,29+,30+,31-,32+,34-/m0/s1.
What are the key properties of [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[4-[(2R,3R)-4-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(hydroxymethyl)butyl]-2-methoxyphenoxy]oxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate?
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[4-[(2R,3R)-4-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(hydroxymethyl)butyl]-2-methoxyphenoxy]oxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate has a molecular weight of 674.70 g/mol, XLogP of 1.17, 15 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[4-[(2R,3R)-4-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(hydroxymethyl)butyl]-2-methoxyphenoxy]oxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate is sourced from PubChem (CID 163079231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).