[(3R,4S,5R,6R)-2-[[9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]-5-ethoxycarbonyloxy-6-methyl-3-prop-2-enoxycarbonyloxyoxan-4-yl] butanoate

C38H40O16 — CID 170079048

IUPAC[(3R,4S,5R,6R)-2-[[9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]-5-ethoxycarbonyloxy-6-methyl-3-prop-2-enoxycarbonyloxyoxan-4-yl] butanoate
SMILESC=CCOC(=O)O[C@H]1C(Oc2c3c(c(-c4ccc5c(c4)OCO5)c4cc(OC)c(OC)cc24)C(=O)OC3)O[C@H](C)[C@@H](OC(=O)OCC)[C@@H]1OC(=O)CCC
InChIInChI=1S/C38H40O16/c1-7-10-28(39)51-33-31(53-37(41)45-9-3)19(4)50-36(34(33)54-38(42)46-13-8-2)52-32-22-16-26(44-6)25(43-5)15-21(22)29(30-23(32)17-47-35(30)40)20-11-12-24-27(14-20)49-18-48-24/h8,11-12,14-16,19,31,33-34,36H,2,7,9-10,13,17-18H2,1,3-6H3/t19-,31-,33+,34-,36?/m1/s1
InChIKeyPOPUUXRGHSQZEV-SDNXVBCHSA-N
MW752.72 g/mol
LogP6.01
Rot. Bonds13

About [(3R,4S,5R,6R)-2-[[9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]-5-ethoxycarbonyloxy-6-methyl-3-prop-2-enoxycarbonyloxyoxan-4-yl] butanoate

[(3R,4S,5R,6R)-2-[[9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]-5-ethoxycarbonyloxy-6-methyl-3-prop-2-enoxycarbonyloxyoxan-4-yl] butanoate (PubChem CID 170079048) has the molecular formula C38H40O16 and a molecular weight of 752.72 g/mol. Its IUPAC name is [(3R,4S,5R,6R)-2-[[9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]-5-ethoxycarbonyloxy-6-methyl-3-prop-2-enoxycarbonyloxyoxan-4-yl] butanoate.

Molecular Properties

Compound Name[(3R,4S,5R,6R)-2-[[9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]-5-ethoxycarbonyloxy-6-methyl-3-prop-2-enoxycarbonyloxyoxan-4-yl] butanoate
PubChem CID170079048
Molecular FormulaC38H40O16
Molecular Weight752.72 g/mol
Exact Mass752.23
IUPAC Name[(3R,4S,5R,6R)-2-[[9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]-5-ethoxycarbonyloxy-6-methyl-3-prop-2-enoxycarbonyloxyoxan-4-yl] butanoate
SMILESC=CCOC(=O)O[C@H]1C(Oc2c3c(c(-c4ccc5c(c4)OCO5)c4cc(OC)c(OC)cc24)C(=O)OC3)O[C@H](C)[C@@H](OC(=O)OCC)[C@@H]1OC(=O)CCC
InChIInChI=1S/C38H40O16/c1-7-10-28(39)51-33-31(53-37(41)45-9-3)19(4)50-36(34(33)54-38(42)46-13-8-2)52-32-22-16-26(44-6)25(43-5)15-21(22)29(30-23(32)17-47-35(30)40)20-11-12-24-27(14-20)49-18-48-24/h8,11-12,14-16,19,31,33-34,36H,2,7,9-10,13,17-18H2,1,3-6H3/t19-,31-,33+,34-,36?/m1/s1
InChIKeyPOPUUXRGHSQZEV-SDNXVBCHSA-N
XLogP6.01
TPSA179.04 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500752.72
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze [(3R,4S,5R,6R)-2-[[9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]-5-ethoxycarbonyloxy-6-methyl-3-prop-2-enoxycarbonyloxyoxan-4-yl] butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R,6R)-2-[[9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]-5-ethoxycarbonyloxy-6-methyl-3-prop-2-enoxycarbonyloxyoxan-4-yl] butanoate?
The IUPAC name of [(3R,4S,5R,6R)-2-[[9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]-5-ethoxycarbonyloxy-6-methyl-3-prop-2-enoxycarbonyloxyoxan-4-yl] butanoate (CID 170079048) is [(3R,4S,5R,6R)-2-[[9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]-5-ethoxycarbonyloxy-6-methyl-3-prop-2-enoxycarbonyloxyoxan-4-yl] butanoate.
What is the SMILES notation for [(3R,4S,5R,6R)-2-[[9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]-5-ethoxycarbonyloxy-6-methyl-3-prop-2-enoxycarbonyloxyoxan-4-yl] butanoate?
The canonical SMILES for [(3R,4S,5R,6R)-2-[[9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]-5-ethoxycarbonyloxy-6-methyl-3-prop-2-enoxycarbonyloxyoxan-4-yl] butanoate is C=CCOC(=O)O[C@H]1C(Oc2c3c(c(-c4ccc5c(c4)OCO5)c4cc(OC)c(OC)cc24)C(=O)OC3)O[C@H](C)[C@@H](OC(=O)OCC)[C@@H]1OC(=O)CCC.
What is the InChIKey of [(3R,4S,5R,6R)-2-[[9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]-5-ethoxycarbonyloxy-6-methyl-3-prop-2-enoxycarbonyloxyoxan-4-yl] butanoate?
The InChIKey is POPUUXRGHSQZEV-SDNXVBCHSA-N. The full InChI is InChI=1S/C38H40O16/c1-7-10-28(39)51-33-31(53-37(41)45-9-3)19(4)50-36(34(33)54-38(42)46-13-8-2)52-32-22-16-26(44-6)25(43-5)15-21(22)29(30-23(32)17-47-35(30)40)20-11-12-24-27(14-20)49-18-48-24/h8,11-12,14-16,19,31,33-34,36H,2,7,9-10,13,17-18H2,1,3-6H3/t19-,31-,33+,34-,36?/m1/s1.
What are the key properties of [(3R,4S,5R,6R)-2-[[9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]-5-ethoxycarbonyloxy-6-methyl-3-prop-2-enoxycarbonyloxyoxan-4-yl] butanoate?
[(3R,4S,5R,6R)-2-[[9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]-5-ethoxycarbonyloxy-6-methyl-3-prop-2-enoxycarbonyloxyoxan-4-yl] butanoate has a molecular weight of 752.72 g/mol, XLogP of 6.01, 13 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5R,6R)-2-[[9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]-5-ethoxycarbonyloxy-6-methyl-3-prop-2-enoxycarbonyloxyoxan-4-yl] butanoate is sourced from PubChem (CID 170079048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).