(5S,5aS,8aR,9R)-5-[4-[[(7-bromo-2-oxochromen-4-yl)amino]methyl]triazol-1-yl]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one

C33H27BrN4O9 — CID 155546379

IUPAC(5S,5aS,8aR,9R)-5-[4-[[(7-bromo-2-oxochromen-4-yl)amino]methyl]triazol-1-yl]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
SMILESCOc1cc([C@@H]2c3cc4c(cc3[C@@H](n3cc(CNc5cc(=O)oc6cc(Br)ccc56)nn3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
InChIInChI=1S/C33H27BrN4O9/c1-42-26-5-15(6-27(43-2)32(26)40)29-19-8-24-25(46-14-45-24)9-20(19)31(21-13-44-33(41)30(21)29)38-12-17(36-37-38)11-35-22-10-28(39)47-23-7-16(34)3-4-18(22)23/h3-10,12,21,29-31,35,40H,11,13-14H2,1-2H3/t21-,29+,30-,31+/m0/s1
InChIKeyWVLZJSKPNYORHD-WVGCQFFWSA-N
MW703.50 g/mol
LogP4.73
Rot. Bonds7

About (5S,5aS,8aR,9R)-5-[4-[[(7-bromo-2-oxochromen-4-yl)amino]methyl]triazol-1-yl]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one

(5S,5aS,8aR,9R)-5-[4-[[(7-bromo-2-oxochromen-4-yl)amino]methyl]triazol-1-yl]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one (PubChem CID 155546379) has the molecular formula C33H27BrN4O9 and a molecular weight of 703.50 g/mol. Its IUPAC name is (5S,5aS,8aR,9R)-5-[4-[[(7-bromo-2-oxochromen-4-yl)amino]methyl]triazol-1-yl]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one.

Molecular Properties

Compound Name(5S,5aS,8aR,9R)-5-[4-[[(7-bromo-2-oxochromen-4-yl)amino]methyl]triazol-1-yl]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
PubChem CID155546379
Molecular FormulaC33H27BrN4O9
Molecular Weight703.50 g/mol
Exact Mass702.10
IUPAC Name(5S,5aS,8aR,9R)-5-[4-[[(7-bromo-2-oxochromen-4-yl)amino]methyl]triazol-1-yl]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
SMILESCOc1cc([C@@H]2c3cc4c(cc3[C@@H](n3cc(CNc5cc(=O)oc6cc(Br)ccc56)nn3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
InChIInChI=1S/C33H27BrN4O9/c1-42-26-5-15(6-27(43-2)32(26)40)29-19-8-24-25(46-14-45-24)9-20(19)31(21-13-44-33(41)30(21)29)38-12-17(36-37-38)11-35-22-10-28(39)47-23-7-16(34)3-4-18(22)23/h3-10,12,21,29-31,35,40H,11,13-14H2,1-2H3/t21-,29+,30-,31+/m0/s1
InChIKeyWVLZJSKPNYORHD-WVGCQFFWSA-N
XLogP4.73
TPSA156.40 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.50
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze (5S,5aS,8aR,9R)-5-[4-[[(7-bromo-2-oxochromen-4-yl)amino]methyl]triazol-1-yl]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S,5aS,8aR,9R)-5-[4-[[(7-bromo-2-oxochromen-4-yl)amino]methyl]triazol-1-yl]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one?
The IUPAC name of (5S,5aS,8aR,9R)-5-[4-[[(7-bromo-2-oxochromen-4-yl)amino]methyl]triazol-1-yl]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one (CID 155546379) is (5S,5aS,8aR,9R)-5-[4-[[(7-bromo-2-oxochromen-4-yl)amino]methyl]triazol-1-yl]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one.
What is the SMILES notation for (5S,5aS,8aR,9R)-5-[4-[[(7-bromo-2-oxochromen-4-yl)amino]methyl]triazol-1-yl]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one?
The canonical SMILES for (5S,5aS,8aR,9R)-5-[4-[[(7-bromo-2-oxochromen-4-yl)amino]methyl]triazol-1-yl]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one is COc1cc([C@@H]2c3cc4c(cc3[C@@H](n3cc(CNc5cc(=O)oc6cc(Br)ccc56)nn3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O.
What is the InChIKey of (5S,5aS,8aR,9R)-5-[4-[[(7-bromo-2-oxochromen-4-yl)amino]methyl]triazol-1-yl]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one?
The InChIKey is WVLZJSKPNYORHD-WVGCQFFWSA-N. The full InChI is InChI=1S/C33H27BrN4O9/c1-42-26-5-15(6-27(43-2)32(26)40)29-19-8-24-25(46-14-45-24)9-20(19)31(21-13-44-33(41)30(21)29)38-12-17(36-37-38)11-35-22-10-28(39)47-23-7-16(34)3-4-18(22)23/h3-10,12,21,29-31,35,40H,11,13-14H2,1-2H3/t21-,29+,30-,31+/m0/s1.
What are the key properties of (5S,5aS,8aR,9R)-5-[4-[[(7-bromo-2-oxochromen-4-yl)amino]methyl]triazol-1-yl]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one?
(5S,5aS,8aR,9R)-5-[4-[[(7-bromo-2-oxochromen-4-yl)amino]methyl]triazol-1-yl]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one has a molecular weight of 703.50 g/mol, XLogP of 4.73, 7 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,5aS,8aR,9R)-5-[4-[[(7-bromo-2-oxochromen-4-yl)amino]methyl]triazol-1-yl]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one is sourced from PubChem (CID 155546379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).