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

C34H29N3O10 — CID 155561398

IUPAC(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-[4-[(6-methyl-2-oxochromen-4-yl)oxymethyl]triazol-1-yl]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
SMILESCOc1cc([C@@H]2c3cc4c(cc3[C@@H](n3cc(COc5cc(=O)oc6ccc(C)cc56)nn3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
InChIInChI=1S/C34H29N3O10/c1-16-4-5-23-21(6-16)24(11-29(38)47-23)43-13-18-12-37(36-35-18)32-20-10-26-25(45-15-46-26)9-19(20)30(31-22(32)14-44-34(31)40)17-7-27(41-2)33(39)28(8-17)42-3/h4-12,22,30-32,39H,13-15H2,1-3H3/t22-,30+,31-,32+/m0/s1
InChIKeyYJJKAMKBKSGTFU-KCZUQOQJSA-N
MW639.62 g/mol
LogP4.25
Rot. Bonds7

About (5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-[4-[(6-methyl-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-methyl-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 155561398) has the molecular formula C34H29N3O10 and a molecular weight of 639.62 g/mol. Its IUPAC name is (5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-[4-[(6-methyl-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-methyl-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 CID155561398
Molecular FormulaC34H29N3O10
Molecular Weight639.62 g/mol
Exact Mass639.19
IUPAC Name(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-[4-[(6-methyl-2-oxochromen-4-yl)oxymethyl]triazol-1-yl]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
SMILESCOc1cc([C@@H]2c3cc4c(cc3[C@@H](n3cc(COc5cc(=O)oc6ccc(C)cc56)nn3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
InChIInChI=1S/C34H29N3O10/c1-16-4-5-23-21(6-16)24(11-29(38)47-23)43-13-18-12-37(36-35-18)32-20-10-26-25(45-15-46-26)9-19(20)30(31-22(32)14-44-34(31)40)17-7-27(41-2)33(39)28(8-17)42-3/h4-12,22,30-32,39H,13-15H2,1-3H3/t22-,30+,31-,32+/m0/s1
InChIKeyYJJKAMKBKSGTFU-KCZUQOQJSA-N
XLogP4.25
TPSA153.60 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.62
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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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-methyl-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-methyl-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 155561398) is (5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-[4-[(6-methyl-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-methyl-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-methyl-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 COc1cc([C@@H]2c3cc4c(cc3[C@@H](n3cc(COc5cc(=O)oc6ccc(C)cc56)nn3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O.
What is the InChIKey of (5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-[4-[(6-methyl-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 YJJKAMKBKSGTFU-KCZUQOQJSA-N. The full InChI is InChI=1S/C34H29N3O10/c1-16-4-5-23-21(6-16)24(11-29(38)47-23)43-13-18-12-37(36-35-18)32-20-10-26-25(45-15-46-26)9-19(20)30(31-22(32)14-44-34(31)40)17-7-27(41-2)33(39)28(8-17)42-3/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-methyl-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-methyl-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 639.62 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 13 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-methyl-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 155561398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).