[(5R,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] (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate

C28H30O14 — CID 22819965

IUPAC[(5R,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] (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate
SMILESCOc1cc([C@@H]2c3cc4c(cc3[C@H](OC(=O)[C@H]3O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC
InChIInChI=1S/C28H30O14/c1-35-16-4-10(5-17(36-2)24(16)37-3)18-11-6-14-15(40-9-39-14)7-12(11)23(13-8-38-26(32)19(13)18)41-28(34)25-21(30)20(29)22(31)27(33)42-25/h4-7,13,18-23,25,27,29-31,33H,8-9H2,1-3H3/t13-,18+,19-,20-,21-,22+,23-,25-,27+/m0/s1
InChIKeyDWVFXQUQBXFDRT-IENHWHQWSA-N
MW590.53 g/mol
LogP-0.24
Rot. Bonds6

About [(5R,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] (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate

[(5R,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] (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate (PubChem CID 22819965) has the molecular formula C28H30O14 and a molecular weight of 590.53 g/mol. Its IUPAC name is [(5R,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] (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate.

Molecular Properties

Compound Name[(5R,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] (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate
PubChem CID22819965
Molecular FormulaC28H30O14
Molecular Weight590.53 g/mol
Exact Mass590.16
IUPAC Name[(5R,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] (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate
SMILESCOc1cc([C@@H]2c3cc4c(cc3[C@H](OC(=O)[C@H]3O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC
InChIInChI=1S/C28H30O14/c1-35-16-4-10(5-17(36-2)24(16)37-3)18-11-6-14-15(40-9-39-14)7-12(11)23(13-8-38-26(32)19(13)18)41-28(34)25-21(30)20(29)22(31)27(33)42-25/h4-7,13,18-23,25,27,29-31,33H,8-9H2,1-3H3/t13-,18+,19-,20-,21-,22+,23-,25-,27+/m0/s1
InChIKeyDWVFXQUQBXFDRT-IENHWHQWSA-N
XLogP-0.24
TPSA188.90 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.53
LogP ≤ 5-0.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze [(5R,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] (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate with MolForge

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Related Compounds

[(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
[(5R,5aR,8aS,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] methyl carbonate
CID 71712296
(5R,8aR,9R)-5-methoxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
CID 11212513
(1S,5R,6R,16R,17S,22R,32R)-6,22-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-16,32-bis(3,4,5-trimethoxyphenyl)-3,10,12,19,26,28-hexaoxaheptacyclo[19.11.0.05,17.07,15.09,13.023,31.025,29]dotriaconta-7,9(13),14,23,25(29),30-hexaene-2,18-dione
CID 11007695
(5R)-5-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
CID 70963379
(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;hydrate
CID 56967273
[(5R,5aR,8aS,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] undecanoate
CID 71727587
9-[[(5R,5aR,8aS,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]oxy]-9-oxononanoic acid
CID 71727696
[(5R,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] pyridine-3-carboxylate
CID 71819030
(5R,5aS,8aS,9R)-5-amino-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
CID 10024722
(5R,5aR,8aS,9S)-5-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
CID 162969205
(5S,5aS,8aS,9R)-5-[(2R,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]oxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
CID 10533021

Frequently Asked Questions

What is the IUPAC name of [(5R,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] (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate?
The IUPAC name of [(5R,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] (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate (CID 22819965) is [(5R,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] (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate.
What is the SMILES notation for [(5R,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] (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate?
The canonical SMILES for [(5R,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] (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate is COc1cc([C@@H]2c3cc4c(cc3[C@H](OC(=O)[C@H]3O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC.
What is the InChIKey of [(5R,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] (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate?
The InChIKey is DWVFXQUQBXFDRT-IENHWHQWSA-N. The full InChI is InChI=1S/C28H30O14/c1-35-16-4-10(5-17(36-2)24(16)37-3)18-11-6-14-15(40-9-39-14)7-12(11)23(13-8-38-26(32)19(13)18)41-28(34)25-21(30)20(29)22(31)27(33)42-25/h4-7,13,18-23,25,27,29-31,33H,8-9H2,1-3H3/t13-,18+,19-,20-,21-,22+,23-,25-,27+/m0/s1.
What are the key properties of [(5R,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] (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate?
[(5R,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] (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate has a molecular weight of 590.53 g/mol, XLogP of -0.24, 6 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,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] (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate is sourced from PubChem (CID 22819965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).