methyl (2S,3S,4S,5R)-3,4,5-triacetyloxy-6-[[(8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-4-yl]oxy]oxane-2-carboxylate

C35H38O17 — CID 10723637

IUPACmethyl (2S,3S,4S,5R)-3,4,5-triacetyloxy-6-[[(8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-4-yl]oxy]oxane-2-carboxylate
SMILESCOC(=O)[C@H]1OC(Oc2c3c(cc4c2OCO4)[C@@H](c2cc(OC)c(OC)c(OC)c2)[C@H]2C(=O)OCC2C3)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C35H38O17/c1-14(36)48-29-30(49-15(2)37)32(50-16(3)38)35(52-31(29)34(40)44-7)51-26-20-8-18-12-45-33(39)25(18)24(19(20)11-23-28(26)47-13-46-23)17-9-21(41-4)27(43-6)22(10-17)42-5/h9-11,18,24-25,29-32,35H,8,12-13H2,1-7H3/t18?,24-,25+,29+,30+,31+,32-,35?/m1/s1
InChIKeyIOVXUMCQGICJSG-GZIQHPHTSA-N
MW730.67 g/mol
LogP1.99
Rot. Bonds10

About methyl (2S,3S,4S,5R)-3,4,5-triacetyloxy-6-[[(8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-4-yl]oxy]oxane-2-carboxylate

methyl (2S,3S,4S,5R)-3,4,5-triacetyloxy-6-[[(8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-4-yl]oxy]oxane-2-carboxylate (PubChem CID 10723637) has the molecular formula C35H38O17 and a molecular weight of 730.67 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R)-3,4,5-triacetyloxy-6-[[(8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-4-yl]oxy]oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4S,5R)-3,4,5-triacetyloxy-6-[[(8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-4-yl]oxy]oxane-2-carboxylate
PubChem CID10723637
Molecular FormulaC35H38O17
Molecular Weight730.67 g/mol
Exact Mass730.21
IUPAC Namemethyl (2S,3S,4S,5R)-3,4,5-triacetyloxy-6-[[(8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-4-yl]oxy]oxane-2-carboxylate
SMILESCOC(=O)[C@H]1OC(Oc2c3c(cc4c2OCO4)[C@@H](c2cc(OC)c(OC)c(OC)c2)[C@H]2C(=O)OCC2C3)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C35H38O17/c1-14(36)48-29-30(49-15(2)37)32(50-16(3)38)35(52-31(29)34(40)44-7)51-26-20-8-18-12-45-33(39)25(18)24(19(20)11-23-28(26)47-13-46-23)17-9-21(41-4)27(43-6)22(10-17)42-5/h9-11,18,24-25,29-32,35H,8,12-13H2,1-7H3/t18?,24-,25+,29+,30+,31+,32-,35?/m1/s1
InChIKeyIOVXUMCQGICJSG-GZIQHPHTSA-N
XLogP1.99
TPSA196.11 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.67
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl (2S,3S,4S,5R)-3,4,5-triacetyloxy-6-[[(8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-4-yl]oxy]oxane-2-carboxylate with MolForge

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Related Compounds

4-methoxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
CID 3581045
(5aS,8aR,9R)-4-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
CID 6713270
(5aS,8aR,9S)-4-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
CID 11864334
(5aR,8aR,9S)-9-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
CID 162913659
(5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
CID 124903538
(5aR,8aR,9R)-4-[tert-butyl(dimethyl)silyl]oxy-9-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethoxyphenyl]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
CID 11764584
9-(1,3-benzodioxol-5-yl)-4-methoxy-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
CID 72762427
4-[(7,8-dihydroxy-2-thiophen-2-yl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
CID 3415865
methyl (5R,5aS,8aR)-6-oxo-5-(3,4,5-trimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxole-2-carboxylate
CID 11123318
[(5S,5aR,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] acetate
CID 14160030
[4-[(5aR,9R)-4-[[(2R,4aR,6S,7R,8R)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenyl] docosa-4,7,10,13,16,19-hexaenyl carbonate
CID 91158018
(5R,5aR,8aS,9R)-5-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one;(5R,5aR,8aR)-5-(3,4,5-trimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one
CID 68740894

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S,5R)-3,4,5-triacetyloxy-6-[[(8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-4-yl]oxy]oxane-2-carboxylate?
The IUPAC name of methyl (2S,3S,4S,5R)-3,4,5-triacetyloxy-6-[[(8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-4-yl]oxy]oxane-2-carboxylate (CID 10723637) is methyl (2S,3S,4S,5R)-3,4,5-triacetyloxy-6-[[(8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-4-yl]oxy]oxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4S,5R)-3,4,5-triacetyloxy-6-[[(8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-4-yl]oxy]oxane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4S,5R)-3,4,5-triacetyloxy-6-[[(8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-4-yl]oxy]oxane-2-carboxylate is COC(=O)[C@H]1OC(Oc2c3c(cc4c2OCO4)[C@@H](c2cc(OC)c(OC)c(OC)c2)[C@H]2C(=O)OCC2C3)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of methyl (2S,3S,4S,5R)-3,4,5-triacetyloxy-6-[[(8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-4-yl]oxy]oxane-2-carboxylate?
The InChIKey is IOVXUMCQGICJSG-GZIQHPHTSA-N. The full InChI is InChI=1S/C35H38O17/c1-14(36)48-29-30(49-15(2)37)32(50-16(3)38)35(52-31(29)34(40)44-7)51-26-20-8-18-12-45-33(39)25(18)24(19(20)11-23-28(26)47-13-46-23)17-9-21(41-4)27(43-6)22(10-17)42-5/h9-11,18,24-25,29-32,35H,8,12-13H2,1-7H3/t18?,24-,25+,29+,30+,31+,32-,35?/m1/s1.
What are the key properties of methyl (2S,3S,4S,5R)-3,4,5-triacetyloxy-6-[[(8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-4-yl]oxy]oxane-2-carboxylate?
methyl (2S,3S,4S,5R)-3,4,5-triacetyloxy-6-[[(8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-4-yl]oxy]oxane-2-carboxylate has a molecular weight of 730.67 g/mol, XLogP of 1.99, 10 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4S,5R)-3,4,5-triacetyloxy-6-[[(8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-4-yl]oxy]oxane-2-carboxylate is sourced from PubChem (CID 10723637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).