[(3R,4S,5R,6R)-2-[[9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]-6-methyl-3,5-bis(prop-2-enoxycarbonyloxy)oxan-4-yl] 3,5-dinitrobenzoate

C42H36N2O20 — CID 170075248

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]-6-methyl-3,5-bis(prop-2-enoxycarbonyloxy)oxan-4-yl] 3,5-dinitrobenzoate
SMILESC=CCOC(=O)O[C@H]1[C@H](OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)[C@@H](OC(=O)OCC=C)C(Oc2c3c(c(-c4ccc5c(c4)OCO5)c4cc(OC)c(OC)cc24)C(=O)OC3)O[C@@H]1C
InChIInChI=1S/C42H36N2O20/c1-6-10-55-41(47)63-34-20(3)60-40(37(64-42(48)56-11-7-2)36(34)61-38(45)22-12-23(43(49)50)15-24(13-22)44(51)52)62-35-26-17-30(54-5)29(53-4)16-25(26)32(33-27(35)18-57-39(33)46)21-8-9-28-31(14-21)59-19-58-28/h6-9,12-17,20,34,36-37,40H,1-2,10-11,18-19H2,3-5H3/t20-,34-,36+,37-,40?/m1/s1
InChIKeyFNSJFCKWTFDBHR-AFKTXANSSA-N
MW888.74 g/mol
LogP6.50
Rot. Bonds15

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]-6-methyl-3,5-bis(prop-2-enoxycarbonyloxy)oxan-4-yl] 3,5-dinitrobenzoate

[(3R,4S,5R,6R)-2-[[9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]-6-methyl-3,5-bis(prop-2-enoxycarbonyloxy)oxan-4-yl] 3,5-dinitrobenzoate (PubChem CID 170075248) has the molecular formula C42H36N2O20 and a molecular weight of 888.74 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]-6-methyl-3,5-bis(prop-2-enoxycarbonyloxy)oxan-4-yl] 3,5-dinitrobenzoate.

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]-6-methyl-3,5-bis(prop-2-enoxycarbonyloxy)oxan-4-yl] 3,5-dinitrobenzoate
PubChem CID170075248
Molecular FormulaC42H36N2O20
Molecular Weight888.74 g/mol
Exact Mass888.19
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]-6-methyl-3,5-bis(prop-2-enoxycarbonyloxy)oxan-4-yl] 3,5-dinitrobenzoate
SMILESC=CCOC(=O)O[C@H]1[C@H](OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)[C@@H](OC(=O)OCC=C)C(Oc2c3c(c(-c4ccc5c(c4)OCO5)c4cc(OC)c(OC)cc24)C(=O)OC3)O[C@@H]1C
InChIInChI=1S/C42H36N2O20/c1-6-10-55-41(47)63-34-20(3)60-40(37(64-42(48)56-11-7-2)36(34)61-38(45)22-12-23(43(49)50)15-24(13-22)44(51)52)62-35-26-17-30(54-5)29(53-4)16-25(26)32(33-27(35)18-57-39(33)46)21-8-9-28-31(14-21)59-19-58-28/h6-9,12-17,20,34,36-37,40H,1-2,10-11,18-19H2,3-5H3/t20-,34-,36+,37-,40?/m1/s1
InChIKeyFNSJFCKWTFDBHR-AFKTXANSSA-N
XLogP6.50
TPSA265.32 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds15
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500888.74
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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]-6-methyl-3,5-bis(prop-2-enoxycarbonyloxy)oxan-4-yl] 3,5-dinitrobenzoate 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]-6-methyl-3,5-bis(prop-2-enoxycarbonyloxy)oxan-4-yl] 3,5-dinitrobenzoate?
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]-6-methyl-3,5-bis(prop-2-enoxycarbonyloxy)oxan-4-yl] 3,5-dinitrobenzoate (CID 170075248) 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]-6-methyl-3,5-bis(prop-2-enoxycarbonyloxy)oxan-4-yl] 3,5-dinitrobenzoate.
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]-6-methyl-3,5-bis(prop-2-enoxycarbonyloxy)oxan-4-yl] 3,5-dinitrobenzoate?
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]-6-methyl-3,5-bis(prop-2-enoxycarbonyloxy)oxan-4-yl] 3,5-dinitrobenzoate is C=CCOC(=O)O[C@H]1[C@H](OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)[C@@H](OC(=O)OCC=C)C(Oc2c3c(c(-c4ccc5c(c4)OCO5)c4cc(OC)c(OC)cc24)C(=O)OC3)O[C@@H]1C.
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]-6-methyl-3,5-bis(prop-2-enoxycarbonyloxy)oxan-4-yl] 3,5-dinitrobenzoate?
The InChIKey is FNSJFCKWTFDBHR-AFKTXANSSA-N. The full InChI is InChI=1S/C42H36N2O20/c1-6-10-55-41(47)63-34-20(3)60-40(37(64-42(48)56-11-7-2)36(34)61-38(45)22-12-23(43(49)50)15-24(13-22)44(51)52)62-35-26-17-30(54-5)29(53-4)16-25(26)32(33-27(35)18-57-39(33)46)21-8-9-28-31(14-21)59-19-58-28/h6-9,12-17,20,34,36-37,40H,1-2,10-11,18-19H2,3-5H3/t20-,34-,36+,37-,40?/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]-6-methyl-3,5-bis(prop-2-enoxycarbonyloxy)oxan-4-yl] 3,5-dinitrobenzoate?
[(3R,4S,5R,6R)-2-[[9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]-6-methyl-3,5-bis(prop-2-enoxycarbonyloxy)oxan-4-yl] 3,5-dinitrobenzoate has a molecular weight of 888.74 g/mol, XLogP of 6.50, 15 rotatable bonds, 0 hydrogen bond donors, and 20 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]-6-methyl-3,5-bis(prop-2-enoxycarbonyloxy)oxan-4-yl] 3,5-dinitrobenzoate is sourced from PubChem (CID 170075248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).