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

C25H25N3O7 — CID 53248794

IUPAC(5S,5aS,8aR,9R)-5-(4-ethyltriazol-1-yl)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
SMILESCCc1cn([C@@H]2c3cc4c(cc3[C@@H](c3cc(OC)c(O)c(OC)c3)[C@H]3C(=O)OC[C@@H]32)OCO4)nn1
InChIInChI=1S/C25H25N3O7/c1-4-13-9-28(27-26-13)23-15-8-18-17(34-11-35-18)7-14(15)21(22-16(23)10-33-25(22)30)12-5-19(31-2)24(29)20(6-12)32-3/h5-9,16,21-23,29H,4,10-11H2,1-3H3/t16-,21+,22-,23+/m0/s1
InChIKeyZPULXJOUYVMUSV-AZIXLERZSA-N
MW479.49 g/mol
LogP2.82
Rot. Bonds5

About (5S,5aS,8aR,9R)-5-(4-ethyltriazol-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-ethyltriazol-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 53248794) has the molecular formula C25H25N3O7 and a molecular weight of 479.49 g/mol. Its IUPAC name is (5S,5aS,8aR,9R)-5-(4-ethyltriazol-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-ethyltriazol-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 CID53248794
Molecular FormulaC25H25N3O7
Molecular Weight479.49 g/mol
Exact Mass479.17
IUPAC Name(5S,5aS,8aR,9R)-5-(4-ethyltriazol-1-yl)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
SMILESCCc1cn([C@@H]2c3cc4c(cc3[C@@H](c3cc(OC)c(O)c(OC)c3)[C@H]3C(=O)OC[C@@H]32)OCO4)nn1
InChIInChI=1S/C25H25N3O7/c1-4-13-9-28(27-26-13)23-15-8-18-17(34-11-35-18)7-14(15)21(22-16(23)10-33-25(22)30)12-5-19(31-2)24(29)20(6-12)32-3/h5-9,16,21-23,29H,4,10-11H2,1-3H3/t16-,21+,22-,23+/m0/s1
InChIKeyZPULXJOUYVMUSV-AZIXLERZSA-N
XLogP2.82
TPSA114.16 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.49
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (5S,5aS,8aR,9R)-5-(4-ethyltriazol-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-ethyltriazol-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-ethyltriazol-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 53248794) is (5S,5aS,8aR,9R)-5-(4-ethyltriazol-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-ethyltriazol-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-ethyltriazol-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 CCc1cn([C@@H]2c3cc4c(cc3[C@@H](c3cc(OC)c(O)c(OC)c3)[C@H]3C(=O)OC[C@@H]32)OCO4)nn1.
What is the InChIKey of (5S,5aS,8aR,9R)-5-(4-ethyltriazol-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 ZPULXJOUYVMUSV-AZIXLERZSA-N. The full InChI is InChI=1S/C25H25N3O7/c1-4-13-9-28(27-26-13)23-15-8-18-17(34-11-35-18)7-14(15)21(22-16(23)10-33-25(22)30)12-5-19(31-2)24(29)20(6-12)32-3/h5-9,16,21-23,29H,4,10-11H2,1-3H3/t16-,21+,22-,23+/m0/s1.
What are the key properties of (5S,5aS,8aR,9R)-5-(4-ethyltriazol-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-ethyltriazol-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 479.49 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,5aS,8aR,9R)-5-(4-ethyltriazol-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 53248794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).