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

C34H29N3O11 — CID 155510612

IUPAC(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-[4-[(6-methoxy-2-oxochromen-4-yl)oxymethyl]triazol-1-yl]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
SMILESCOc1ccc2oc(=O)cc(OCc3cn([C@@H]4c5cc6c(cc5[C@@H](c5cc(OC)c(O)c(OC)c5)[C@H]5C(=O)OC[C@@H]54)OCO6)nn3)c2c1
InChIInChI=1S/C34H29N3O11/c1-41-18-4-5-23-21(8-18)24(11-29(38)48-23)44-13-17-12-37(36-35-17)32-20-10-26-25(46-15-47-26)9-19(20)30(31-22(32)14-45-34(31)40)16-6-27(42-2)33(39)28(7-16)43-3/h4-12,22,30-32,39H,13-15H2,1-3H3/t22-,30+,31-,32+/m0/s1
InChIKeyJJNQTJGAUWIREC-KCZUQOQJSA-N
MW655.62 g/mol
LogP3.95
Rot. Bonds8

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

(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-[4-[(6-methoxy-2-oxochromen-4-yl)oxymethyl]triazol-1-yl]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one (PubChem CID 155510612) has the molecular formula C34H29N3O11 and a molecular weight of 655.62 g/mol. Its IUPAC name is (5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-[4-[(6-methoxy-2-oxochromen-4-yl)oxymethyl]triazol-1-yl]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one.

Molecular Properties

Compound Name(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-[4-[(6-methoxy-2-oxochromen-4-yl)oxymethyl]triazol-1-yl]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
PubChem CID155510612
Molecular FormulaC34H29N3O11
Molecular Weight655.62 g/mol
Exact Mass655.18
IUPAC Name(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-[4-[(6-methoxy-2-oxochromen-4-yl)oxymethyl]triazol-1-yl]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
SMILESCOc1ccc2oc(=O)cc(OCc3cn([C@@H]4c5cc6c(cc5[C@@H](c5cc(OC)c(O)c(OC)c5)[C@H]5C(=O)OC[C@@H]54)OCO6)nn3)c2c1
InChIInChI=1S/C34H29N3O11/c1-41-18-4-5-23-21(8-18)24(11-29(38)48-23)44-13-17-12-37(36-35-17)32-20-10-26-25(46-15-47-26)9-19(20)30(31-22(32)14-45-34(31)40)16-6-27(42-2)33(39)28(7-16)43-3/h4-12,22,30-32,39H,13-15H2,1-3H3/t22-,30+,31-,32+/m0/s1
InChIKeyJJNQTJGAUWIREC-KCZUQOQJSA-N
XLogP3.95
TPSA162.83 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.62
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-[4-[(6-methoxy-2-oxochromen-4-yl)oxymethyl]triazol-1-yl]-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)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-[4-[(6-methoxy-2-oxochromen-4-yl)oxymethyl]triazol-1-yl]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one?
The IUPAC name of (5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-[4-[(6-methoxy-2-oxochromen-4-yl)oxymethyl]triazol-1-yl]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one (CID 155510612) is (5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-[4-[(6-methoxy-2-oxochromen-4-yl)oxymethyl]triazol-1-yl]-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)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-[4-[(6-methoxy-2-oxochromen-4-yl)oxymethyl]triazol-1-yl]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one?
The canonical SMILES for (5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-[4-[(6-methoxy-2-oxochromen-4-yl)oxymethyl]triazol-1-yl]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one is COc1ccc2oc(=O)cc(OCc3cn([C@@H]4c5cc6c(cc5[C@@H](c5cc(OC)c(O)c(OC)c5)[C@H]5C(=O)OC[C@@H]54)OCO6)nn3)c2c1.
What is the InChIKey of (5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-[4-[(6-methoxy-2-oxochromen-4-yl)oxymethyl]triazol-1-yl]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one?
The InChIKey is JJNQTJGAUWIREC-KCZUQOQJSA-N. The full InChI is InChI=1S/C34H29N3O11/c1-41-18-4-5-23-21(8-18)24(11-29(38)48-23)44-13-17-12-37(36-35-17)32-20-10-26-25(46-15-47-26)9-19(20)30(31-22(32)14-45-34(31)40)16-6-27(42-2)33(39)28(7-16)43-3/h4-12,22,30-32,39H,13-15H2,1-3H3/t22-,30+,31-,32+/m0/s1.
What are the key properties of (5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-[4-[(6-methoxy-2-oxochromen-4-yl)oxymethyl]triazol-1-yl]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one?
(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-[4-[(6-methoxy-2-oxochromen-4-yl)oxymethyl]triazol-1-yl]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one has a molecular weight of 655.62 g/mol, XLogP of 3.95, 8 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-[4-[(6-methoxy-2-oxochromen-4-yl)oxymethyl]triazol-1-yl]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one is sourced from PubChem (CID 155510612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).