(2S,3R,4S,5S,6R)-2-[5-[(3R,3aS,6R,6aS)-3-(5-hydroxy-2,3,4-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,3,4-trimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C30H40O15 — CID 132566270

IUPAC(2S,3R,4S,5S,6R)-2-[5-[(3R,3aS,6R,6aS)-3-(5-hydroxy-2,3,4-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,3,4-trimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCOc1c(O)cc([C@@H]2OC[C@@H]3[C@H]2CO[C@H]3c2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c(OC)c2OC)c(OC)c1OC
InChIInChI=1S/C30H40O15/c1-36-24-12(7-16(32)26(38-3)28(24)40-5)22-14-10-43-23(15(14)11-42-22)13-8-17(27(39-4)29(41-6)25(13)37-2)44-30-21(35)20(34)19(33)18(9-31)45-30/h7-8,14-15,18-23,30-35H,9-11H2,1-6H3/t14-,15-,18-,19-,20+,21-,22+,23+,30-/m1/s1
InChIKeyANQPEWBJAFMGIY-VJADOYNFSA-N
MW640.64 g/mol
LogP0.70
Rot. Bonds11

About (2S,3R,4S,5S,6R)-2-[5-[(3R,3aS,6R,6aS)-3-(5-hydroxy-2,3,4-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,3,4-trimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4S,5S,6R)-2-[5-[(3R,3aS,6R,6aS)-3-(5-hydroxy-2,3,4-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,3,4-trimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 132566270) has the molecular formula C30H40O15 and a molecular weight of 640.64 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[5-[(3R,3aS,6R,6aS)-3-(5-hydroxy-2,3,4-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,3,4-trimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-2-[5-[(3R,3aS,6R,6aS)-3-(5-hydroxy-2,3,4-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,3,4-trimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID132566270
Molecular FormulaC30H40O15
Molecular Weight640.64 g/mol
Exact Mass640.24
IUPAC Name(2S,3R,4S,5S,6R)-2-[5-[(3R,3aS,6R,6aS)-3-(5-hydroxy-2,3,4-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,3,4-trimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCOc1c(O)cc([C@@H]2OC[C@@H]3[C@H]2CO[C@H]3c2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c(OC)c2OC)c(OC)c1OC
InChIInChI=1S/C30H40O15/c1-36-24-12(7-16(32)26(38-3)28(24)40-5)22-14-10-43-23(15(14)11-42-22)13-8-17(27(39-4)29(41-6)25(13)37-2)44-30-21(35)20(34)19(33)18(9-31)45-30/h7-8,14-15,18-23,30-35H,9-11H2,1-6H3/t14-,15-,18-,19-,20+,21-,22+,23+,30-/m1/s1
InChIKeyANQPEWBJAFMGIY-VJADOYNFSA-N
XLogP0.70
TPSA193.45 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.64
LogP ≤ 50.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Analyze (2S,3R,4S,5S,6R)-2-[5-[(3R,3aS,6R,6aS)-3-(5-hydroxy-2,3,4-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,3,4-trimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

(2R,3R,4S,5S,6R)-2-[4-[(3R,3aS,6S,6aR)-3-(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162974604
(2R,3R,4S,5S,6R)-2-[4-[(3S,3aR,6S,6aR)-3-(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162974606
(2R,3R,4S,5S)-2-[4-[6-[3,5-dimethoxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 118968565
(2S,3S,4R,5S,6R)-2-[4-[6-[3,5-dimethoxy-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 57498512
(2S,3R,4S,5R,6R)-2-[4-[(3R,3aS,6R,6aS)-6-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11972364
(2R,3R,4S,5S,6R)-2-[4-[(3R,3aR,6R,6aR)-6-[3,5-dimethoxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 124708428
2-[4-[(3S,3aR,6aR)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 45027870
(2S,3R,4R,5S,6S)-2-[4-[(3S,3aS,6S,6aS)-3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162958750
(2S,3R,4S,5S,6R)-2-[5-[(3R,3aS,6R,6aS)-3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162978174
(2R,3R,4S,5S,6R)-2-[4-[(3R,3aR,6R,6aR)-3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162958759
(2R,3S,4R,5R,6S)-2-[4-[(3R,3aS,6R,6aS)-3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 154828001
(2S,3R,4S,5S,6R)-2-[4-[(3R,3aS,6R,6aS)-6-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 45482330

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-2-[5-[(3R,3aS,6R,6aS)-3-(5-hydroxy-2,3,4-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,3,4-trimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5S,6R)-2-[5-[(3R,3aS,6R,6aS)-3-(5-hydroxy-2,3,4-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,3,4-trimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 132566270) is (2S,3R,4S,5S,6R)-2-[5-[(3R,3aS,6R,6aS)-3-(5-hydroxy-2,3,4-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,3,4-trimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5S,6R)-2-[5-[(3R,3aS,6R,6aS)-3-(5-hydroxy-2,3,4-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,3,4-trimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5S,6R)-2-[5-[(3R,3aS,6R,6aS)-3-(5-hydroxy-2,3,4-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,3,4-trimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is COc1c(O)cc([C@@H]2OC[C@@H]3[C@H]2CO[C@H]3c2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c(OC)c2OC)c(OC)c1OC.
What is the InChIKey of (2S,3R,4S,5S,6R)-2-[5-[(3R,3aS,6R,6aS)-3-(5-hydroxy-2,3,4-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,3,4-trimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is ANQPEWBJAFMGIY-VJADOYNFSA-N. The full InChI is InChI=1S/C30H40O15/c1-36-24-12(7-16(32)26(38-3)28(24)40-5)22-14-10-43-23(15(14)11-42-22)13-8-17(27(39-4)29(41-6)25(13)37-2)44-30-21(35)20(34)19(33)18(9-31)45-30/h7-8,14-15,18-23,30-35H,9-11H2,1-6H3/t14-,15-,18-,19-,20+,21-,22+,23+,30-/m1/s1.
What are the key properties of (2S,3R,4S,5S,6R)-2-[5-[(3R,3aS,6R,6aS)-3-(5-hydroxy-2,3,4-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,3,4-trimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4S,5S,6R)-2-[5-[(3R,3aS,6R,6aS)-3-(5-hydroxy-2,3,4-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,3,4-trimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 640.64 g/mol, XLogP of 0.70, 11 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6R)-2-[5-[(3R,3aS,6R,6aS)-3-(5-hydroxy-2,3,4-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,3,4-trimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 132566270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).