(5S,5aS,8aR,9R)-5-[4-[(3-chloroanilino)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

C31H29ClN4O7 — CID 25146788

IUPAC(5S,5aS,8aR,9R)-5-[4-[(3-chloroanilino)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(Cl)c5)nn3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC
InChIInChI=1S/C31H29ClN4O7/c1-38-25-7-16(8-26(39-2)30(25)40-3)27-20-10-23-24(43-15-42-23)11-21(20)29(22-14-41-31(37)28(22)27)36-13-19(34-35-36)12-33-18-6-4-5-17(32)9-18/h4-11,13,22,27-29,33H,12,14-15H2,1-3H3/t22-,27+,28-,29+/m0/s1
InChIKeyIOFPYWWAVQTBSB-ALMBTRMVSA-N
MW605.05 g/mol
LogP4.82
Rot. Bonds8

About (5S,5aS,8aR,9R)-5-[4-[(3-chloroanilino)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-chloroanilino)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 25146788) has the molecular formula C31H29ClN4O7 and a molecular weight of 605.05 g/mol. Its IUPAC name is (5S,5aS,8aR,9R)-5-[4-[(3-chloroanilino)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-chloroanilino)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 CID25146788
Molecular FormulaC31H29ClN4O7
Molecular Weight605.05 g/mol
Exact Mass604.17
IUPAC Name(5S,5aS,8aR,9R)-5-[4-[(3-chloroanilino)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(Cl)c5)nn3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC
InChIInChI=1S/C31H29ClN4O7/c1-38-25-7-16(8-26(39-2)30(25)40-3)27-20-10-23-24(43-15-42-23)11-21(20)29(22-14-41-31(37)28(22)27)36-13-19(34-35-36)12-33-18-6-4-5-17(32)9-18/h4-11,13,22,27-29,33H,12,14-15H2,1-3H3/t22-,27+,28-,29+/m0/s1
InChIKeyIOFPYWWAVQTBSB-ALMBTRMVSA-N
XLogP4.82
TPSA115.19 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.05
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze (5S,5aS,8aR,9R)-5-[4-[(3-chloroanilino)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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S,5aS,8aR,9R)-5-[4-[(3-chloroanilino)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-chloroanilino)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 25146788) is (5S,5aS,8aR,9R)-5-[4-[(3-chloroanilino)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-chloroanilino)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-chloroanilino)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(Cl)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-chloroanilino)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 IOFPYWWAVQTBSB-ALMBTRMVSA-N. The full InChI is InChI=1S/C31H29ClN4O7/c1-38-25-7-16(8-26(39-2)30(25)40-3)27-20-10-23-24(43-15-42-23)11-21(20)29(22-14-41-31(37)28(22)27)36-13-19(34-35-36)12-33-18-6-4-5-17(32)9-18/h4-11,13,22,27-29,33H,12,14-15H2,1-3H3/t22-,27+,28-,29+/m0/s1.
What are the key properties of (5S,5aS,8aR,9R)-5-[4-[(3-chloroanilino)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-chloroanilino)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 605.05 g/mol, XLogP of 4.82, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,5aS,8aR,9R)-5-[4-[(3-chloroanilino)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 25146788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).