[(2R,3S)-2-(4-acetyloxy-3-methoxyphenyl)-7-methoxy-5-[(E)-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyprop-1-enyl]-2,3-dihydro-1-benzofuran-3-yl]methyl acetate

C38H44O17 — CID 14729918

IUPAC[(2R,3S)-2-(4-acetyloxy-3-methoxyphenyl)-7-methoxy-5-[(E)-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyprop-1-enyl]-2,3-dihydro-1-benzofuran-3-yl]methyl acetate
SMILESCOc1cc([C@@H]2Oc3c(OC)cc(/C=C/CO[C@@H]4O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)cc3[C@H]2COC(C)=O)ccc1OC(C)=O
InChIInChI=1S/C38H44O17/c1-19(39)48-17-28-27-14-25(15-31(46-8)34(27)55-33(28)26-11-12-29(50-21(3)41)30(16-26)45-7)10-9-13-47-38-37(53-24(6)44)36(52-23(5)43)35(51-22(4)42)32(54-38)18-49-20(2)40/h9-12,14-16,28,32-33,35-38H,13,17-18H2,1-8H3/b10-9+/t28-,32-,33+,35-,36+,37-,38-/m1/s1
InChIKeyITPFROWKPIBRPH-JVSSDRAXSA-N
MW772.75 g/mol
LogP3.52
Rot. Bonds15

About [(2R,3S)-2-(4-acetyloxy-3-methoxyphenyl)-7-methoxy-5-[(E)-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyprop-1-enyl]-2,3-dihydro-1-benzofuran-3-yl]methyl acetate

[(2R,3S)-2-(4-acetyloxy-3-methoxyphenyl)-7-methoxy-5-[(E)-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyprop-1-enyl]-2,3-dihydro-1-benzofuran-3-yl]methyl acetate (PubChem CID 14729918) has the molecular formula C38H44O17 and a molecular weight of 772.75 g/mol. Its IUPAC name is [(2R,3S)-2-(4-acetyloxy-3-methoxyphenyl)-7-methoxy-5-[(E)-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyprop-1-enyl]-2,3-dihydro-1-benzofuran-3-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S)-2-(4-acetyloxy-3-methoxyphenyl)-7-methoxy-5-[(E)-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyprop-1-enyl]-2,3-dihydro-1-benzofuran-3-yl]methyl acetate
PubChem CID14729918
Molecular FormulaC38H44O17
Molecular Weight772.75 g/mol
Exact Mass772.26
IUPAC Name[(2R,3S)-2-(4-acetyloxy-3-methoxyphenyl)-7-methoxy-5-[(E)-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyprop-1-enyl]-2,3-dihydro-1-benzofuran-3-yl]methyl acetate
SMILESCOc1cc([C@@H]2Oc3c(OC)cc(/C=C/CO[C@@H]4O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)cc3[C@H]2COC(C)=O)ccc1OC(C)=O
InChIInChI=1S/C38H44O17/c1-19(39)48-17-28-27-14-25(15-31(46-8)34(27)55-33(28)26-11-12-29(50-21(3)41)30(16-26)45-7)10-9-13-47-38-37(53-24(6)44)36(52-23(5)43)35(51-22(4)42)32(54-38)18-49-20(2)40/h9-12,14-16,28,32-33,35-38H,13,17-18H2,1-8H3/b10-9+/t28-,32-,33+,35-,36+,37-,38-/m1/s1
InChIKeyITPFROWKPIBRPH-JVSSDRAXSA-N
XLogP3.52
TPSA203.95 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds15
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.75
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze [(2R,3S)-2-(4-acetyloxy-3-methoxyphenyl)-7-methoxy-5-[(E)-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyprop-1-enyl]-2,3-dihydro-1-benzofuran-3-yl]methyl acetate with MolForge

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Related Compounds

[2-acetyloxy-4-[(2S,3S)-5-[(E)-but-1-enyl]-3-ethyl-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]phenyl] acetate
CID 163040944
3-[(2S,3R)-2-(4-acetyloxy-3-methoxyphenyl)-3-(acetyloxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]propyl acetate
CID 14542812
[(E)-3-[3,5-dimethoxy-4-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]prop-2-enyl] acetate
CID 14130917
[6-[3-[2-(3,4-dimethoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxy-2-methylidenebutanoate
CID 163041283
[(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-5-[(E)-3-oxoprop-1-enyl]-2,3-dihydro-1-benzofuran-3-yl]methyl acetate
CID 10644549
[(E)-3-[(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 637139
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-methoxy-4-[(1E,6E)-7-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]-3,5-dioxohepta-1,6-dienyl]phenoxy]oxan-2-yl]methyl acetate
CID 11274701
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybut-2-enoxy]oxan-2-yl]methyl acetate
CID 11814637
3-[(2R,3S)-3-(benzoyloxymethyl)-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enyl benzoate
CID 162948003
[3,4,6-triacetyloxy-5-[(4-acetyloxy-3-methoxyphenyl)methylideneamino]oxan-2-yl]methyl acetate
CID 56690549
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[(E)-4-(3,4-dimethoxyphenyl)-2-oxobut-3-enyl]oxan-2-yl]methyl acetate
CID 102405972
[(E)-3-[(2S,3R)-3-[(4-hydroxybenzoyl)oxymethyl]-2-(4-hydroxy-3,5-dimethoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enyl] 4-hydroxybenzoate
CID 46938439

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-2-(4-acetyloxy-3-methoxyphenyl)-7-methoxy-5-[(E)-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyprop-1-enyl]-2,3-dihydro-1-benzofuran-3-yl]methyl acetate?
The IUPAC name of [(2R,3S)-2-(4-acetyloxy-3-methoxyphenyl)-7-methoxy-5-[(E)-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyprop-1-enyl]-2,3-dihydro-1-benzofuran-3-yl]methyl acetate (CID 14729918) is [(2R,3S)-2-(4-acetyloxy-3-methoxyphenyl)-7-methoxy-5-[(E)-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyprop-1-enyl]-2,3-dihydro-1-benzofuran-3-yl]methyl acetate.
What is the SMILES notation for [(2R,3S)-2-(4-acetyloxy-3-methoxyphenyl)-7-methoxy-5-[(E)-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyprop-1-enyl]-2,3-dihydro-1-benzofuran-3-yl]methyl acetate?
The canonical SMILES for [(2R,3S)-2-(4-acetyloxy-3-methoxyphenyl)-7-methoxy-5-[(E)-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyprop-1-enyl]-2,3-dihydro-1-benzofuran-3-yl]methyl acetate is COc1cc([C@@H]2Oc3c(OC)cc(/C=C/CO[C@@H]4O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)cc3[C@H]2COC(C)=O)ccc1OC(C)=O.
What is the InChIKey of [(2R,3S)-2-(4-acetyloxy-3-methoxyphenyl)-7-methoxy-5-[(E)-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyprop-1-enyl]-2,3-dihydro-1-benzofuran-3-yl]methyl acetate?
The InChIKey is ITPFROWKPIBRPH-JVSSDRAXSA-N. The full InChI is InChI=1S/C38H44O17/c1-19(39)48-17-28-27-14-25(15-31(46-8)34(27)55-33(28)26-11-12-29(50-21(3)41)30(16-26)45-7)10-9-13-47-38-37(53-24(6)44)36(52-23(5)43)35(51-22(4)42)32(54-38)18-49-20(2)40/h9-12,14-16,28,32-33,35-38H,13,17-18H2,1-8H3/b10-9+/t28-,32-,33+,35-,36+,37-,38-/m1/s1.
What are the key properties of [(2R,3S)-2-(4-acetyloxy-3-methoxyphenyl)-7-methoxy-5-[(E)-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyprop-1-enyl]-2,3-dihydro-1-benzofuran-3-yl]methyl acetate?
[(2R,3S)-2-(4-acetyloxy-3-methoxyphenyl)-7-methoxy-5-[(E)-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyprop-1-enyl]-2,3-dihydro-1-benzofuran-3-yl]methyl acetate has a molecular weight of 772.75 g/mol, XLogP of 3.52, 15 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-2-(4-acetyloxy-3-methoxyphenyl)-7-methoxy-5-[(E)-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyprop-1-enyl]-2,3-dihydro-1-benzofuran-3-yl]methyl acetate is sourced from PubChem (CID 14729918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).