[4-acetyloxy-3-(4-acetyloxy-3,5-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl] 3-hydroxy-3-(hydroxymethyl)-5'-methyl-4'-(3-phenylprop-2-enoyloxy)spiro[3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-6-carboxylate

C40H54O19 — CID 162916357

IUPAC[4-acetyloxy-3-(4-acetyloxy-3,5-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl] 3-hydroxy-3-(hydroxymethyl)-5'-methyl-4'-(3-phenylprop-2-enoyloxy)spiro[3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-6-carboxylate
SMILESCC(=O)OC1C(O)C(C)OC(OC2C(OC(=O)C3CCC4C(C3)OC3(CC(OC(=O)C=Cc5ccccc5)C(C)CO3)C4(O)CO)OC(CO)C(O)C2OC(C)=O)C1O
InChIInChI=1S/C40H54O19/c1-19-17-51-40(15-27(19)55-29(45)13-10-23-8-6-5-7-9-23)39(50,18-42)25-12-11-24(14-26(25)59-40)36(49)58-38-35(34(54-22(4)44)31(47)28(16-41)56-38)57-37-32(48)33(53-21(3)43)30(46)20(2)52-37/h5-10,13,19-20,24-28,30-35,37-38,41-42,46-48,50H,11-12,14-18H2,1-4H3
InChIKeyUJMDTGKCUNJUPM-UHFFFAOYSA-N
MW838.85 g/mol
LogP-0.76
Rot. Bonds11

About [4-acetyloxy-3-(4-acetyloxy-3,5-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl] 3-hydroxy-3-(hydroxymethyl)-5'-methyl-4'-(3-phenylprop-2-enoyloxy)spiro[3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-6-carboxylate

[4-acetyloxy-3-(4-acetyloxy-3,5-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl] 3-hydroxy-3-(hydroxymethyl)-5'-methyl-4'-(3-phenylprop-2-enoyloxy)spiro[3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-6-carboxylate (PubChem CID 162916357) has the molecular formula C40H54O19 and a molecular weight of 838.85 g/mol. Its IUPAC name is [4-acetyloxy-3-(4-acetyloxy-3,5-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl] 3-hydroxy-3-(hydroxymethyl)-5'-methyl-4'-(3-phenylprop-2-enoyloxy)spiro[3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-6-carboxylate.

Molecular Properties

Compound Name[4-acetyloxy-3-(4-acetyloxy-3,5-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl] 3-hydroxy-3-(hydroxymethyl)-5'-methyl-4'-(3-phenylprop-2-enoyloxy)spiro[3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-6-carboxylate
PubChem CID162916357
Molecular FormulaC40H54O19
Molecular Weight838.85 g/mol
Exact Mass838.33
IUPAC Name[4-acetyloxy-3-(4-acetyloxy-3,5-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl] 3-hydroxy-3-(hydroxymethyl)-5'-methyl-4'-(3-phenylprop-2-enoyloxy)spiro[3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-6-carboxylate
SMILESCC(=O)OC1C(O)C(C)OC(OC2C(OC(=O)C3CCC4C(C3)OC3(CC(OC(=O)C=Cc5ccccc5)C(C)CO3)C4(O)CO)OC(CO)C(O)C2OC(C)=O)C1O
InChIInChI=1S/C40H54O19/c1-19-17-51-40(15-27(19)55-29(45)13-10-23-8-6-5-7-9-23)39(50,18-42)25-12-11-24(14-26(25)59-40)36(49)58-38-35(34(54-22(4)44)31(47)28(16-41)56-38)57-37-32(48)33(53-21(3)43)30(46)20(2)52-37/h5-10,13,19-20,24-28,30-35,37-38,41-42,46-48,50H,11-12,14-18H2,1-4H3
InChIKeyUJMDTGKCUNJUPM-UHFFFAOYSA-N
XLogP-0.76
TPSA272.73 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500838.85
LogP ≤ 5-0.76
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-acetyloxy-3-(4-acetyloxy-3,5-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl] 3-hydroxy-3-(hydroxymethyl)-5'-methyl-4'-(3-phenylprop-2-enoyloxy)spiro[3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-6-carboxylate?
The IUPAC name of [4-acetyloxy-3-(4-acetyloxy-3,5-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl] 3-hydroxy-3-(hydroxymethyl)-5'-methyl-4'-(3-phenylprop-2-enoyloxy)spiro[3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-6-carboxylate (CID 162916357) is [4-acetyloxy-3-(4-acetyloxy-3,5-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl] 3-hydroxy-3-(hydroxymethyl)-5'-methyl-4'-(3-phenylprop-2-enoyloxy)spiro[3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-6-carboxylate.
What is the SMILES notation for [4-acetyloxy-3-(4-acetyloxy-3,5-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl] 3-hydroxy-3-(hydroxymethyl)-5'-methyl-4'-(3-phenylprop-2-enoyloxy)spiro[3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-6-carboxylate?
The canonical SMILES for [4-acetyloxy-3-(4-acetyloxy-3,5-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl] 3-hydroxy-3-(hydroxymethyl)-5'-methyl-4'-(3-phenylprop-2-enoyloxy)spiro[3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-6-carboxylate is CC(=O)OC1C(O)C(C)OC(OC2C(OC(=O)C3CCC4C(C3)OC3(CC(OC(=O)C=Cc5ccccc5)C(C)CO3)C4(O)CO)OC(CO)C(O)C2OC(C)=O)C1O.
What is the InChIKey of [4-acetyloxy-3-(4-acetyloxy-3,5-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl] 3-hydroxy-3-(hydroxymethyl)-5'-methyl-4'-(3-phenylprop-2-enoyloxy)spiro[3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-6-carboxylate?
The InChIKey is UJMDTGKCUNJUPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H54O19/c1-19-17-51-40(15-27(19)55-29(45)13-10-23-8-6-5-7-9-23)39(50,18-42)25-12-11-24(14-26(25)59-40)36(49)58-38-35(34(54-22(4)44)31(47)28(16-41)56-38)57-37-32(48)33(53-21(3)43)30(46)20(2)52-37/h5-10,13,19-20,24-28,30-35,37-38,41-42,46-48,50H,11-12,14-18H2,1-4H3.
What are the key properties of [4-acetyloxy-3-(4-acetyloxy-3,5-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl] 3-hydroxy-3-(hydroxymethyl)-5'-methyl-4'-(3-phenylprop-2-enoyloxy)spiro[3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-6-carboxylate?
[4-acetyloxy-3-(4-acetyloxy-3,5-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl] 3-hydroxy-3-(hydroxymethyl)-5'-methyl-4'-(3-phenylprop-2-enoyloxy)spiro[3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-6-carboxylate has a molecular weight of 838.85 g/mol, XLogP of -0.76, 11 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [4-acetyloxy-3-(4-acetyloxy-3,5-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl] 3-hydroxy-3-(hydroxymethyl)-5'-methyl-4'-(3-phenylprop-2-enoyloxy)spiro[3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-6-carboxylate is sourced from PubChem (CID 162916357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).