(5S,5aS,8aR,9R)-5-[4-[(3-nitroanilino)methyl]triazol-1-yl]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one

C31H29N5O9 — CID 25146873

IUPAC(5S,5aS,8aR,9R)-5-[4-[(3-nitroanilino)methyl]triazol-1-yl]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
SMILESCOc1cc([C@@H]2c3cc4c(cc3[C@@H](n3cc(CNc5cccc([N+](=O)[O-])c5)nn3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC
InChIInChI=1S/C31H29N5O9/c1-40-25-7-16(8-26(41-2)30(25)42-3)27-20-10-23-24(45-15-44-23)11-21(20)29(22-14-43-31(37)28(22)27)35-13-18(33-34-35)12-32-17-5-4-6-19(9-17)36(38)39/h4-11,13,22,27-29,32H,12,14-15H2,1-3H3/t22-,27+,28-,29+/m0/s1
InChIKeyDTONGMYGEYJMOI-ALMBTRMVSA-N
MW615.60 g/mol
LogP4.08
Rot. Bonds9

About (5S,5aS,8aR,9R)-5-[4-[(3-nitroanilino)methyl]triazol-1-yl]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one

(5S,5aS,8aR,9R)-5-[4-[(3-nitroanilino)methyl]triazol-1-yl]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one (PubChem CID 25146873) has the molecular formula C31H29N5O9 and a molecular weight of 615.60 g/mol. Its IUPAC name is (5S,5aS,8aR,9R)-5-[4-[(3-nitroanilino)methyl]triazol-1-yl]-9-(3,4,5-trimethoxyphenyl)-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-[(3-nitroanilino)methyl]triazol-1-yl]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
PubChem CID25146873
Molecular FormulaC31H29N5O9
Molecular Weight615.60 g/mol
Exact Mass615.20
IUPAC Name(5S,5aS,8aR,9R)-5-[4-[(3-nitroanilino)methyl]triazol-1-yl]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
SMILESCOc1cc([C@@H]2c3cc4c(cc3[C@@H](n3cc(CNc5cccc([N+](=O)[O-])c5)nn3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC
InChIInChI=1S/C31H29N5O9/c1-40-25-7-16(8-26(41-2)30(25)42-3)27-20-10-23-24(45-15-44-23)11-21(20)29(22-14-43-31(37)28(22)27)35-13-18(33-34-35)12-32-17-5-4-6-19(9-17)36(38)39/h4-11,13,22,27-29,32H,12,14-15H2,1-3H3/t22-,27+,28-,29+/m0/s1
InChIKeyDTONGMYGEYJMOI-ALMBTRMVSA-N
XLogP4.08
TPSA158.33 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.60
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S,5aS,8aR,9R)-5-[4-[(3-nitroanilino)methyl]triazol-1-yl]-9-(3,4,5-trimethoxyphenyl)-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-[(3-nitroanilino)methyl]triazol-1-yl]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one (CID 25146873) is (5S,5aS,8aR,9R)-5-[4-[(3-nitroanilino)methyl]triazol-1-yl]-9-(3,4,5-trimethoxyphenyl)-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-[(3-nitroanilino)methyl]triazol-1-yl]-9-(3,4,5-trimethoxyphenyl)-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-[(3-nitroanilino)methyl]triazol-1-yl]-9-(3,4,5-trimethoxyphenyl)-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(CNc5cccc([N+](=O)[O-])c5)nn3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC.
What is the InChIKey of (5S,5aS,8aR,9R)-5-[4-[(3-nitroanilino)methyl]triazol-1-yl]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one?
The InChIKey is DTONGMYGEYJMOI-ALMBTRMVSA-N. The full InChI is InChI=1S/C31H29N5O9/c1-40-25-7-16(8-26(41-2)30(25)42-3)27-20-10-23-24(45-15-44-23)11-21(20)29(22-14-43-31(37)28(22)27)35-13-18(33-34-35)12-32-17-5-4-6-19(9-17)36(38)39/h4-11,13,22,27-29,32H,12,14-15H2,1-3H3/t22-,27+,28-,29+/m0/s1.
What are the key properties of (5S,5aS,8aR,9R)-5-[4-[(3-nitroanilino)methyl]triazol-1-yl]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one?
(5S,5aS,8aR,9R)-5-[4-[(3-nitroanilino)methyl]triazol-1-yl]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one has a molecular weight of 615.60 g/mol, XLogP of 4.08, 9 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,5aS,8aR,9R)-5-[4-[(3-nitroanilino)methyl]triazol-1-yl]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one is sourced from PubChem (CID 25146873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).