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

C31H30N4O7 — CID 25146875

IUPAC(5S,5aS,8aR,9R)-5-[4-(anilinomethyl)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(CNc5ccccc5)nn3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC
InChIInChI=1S/C31H30N4O7/c1-37-25-9-17(10-26(38-2)30(25)39-3)27-20-11-23-24(42-16-41-23)12-21(20)29(22-15-40-31(36)28(22)27)35-14-19(33-34-35)13-32-18-7-5-4-6-8-18/h4-12,14,22,27-29,32H,13,15-16H2,1-3H3/t22-,27+,28-,29+/m0/s1
InChIKeyZGMSWLRPBHQCQX-ALMBTRMVSA-N
MW570.60 g/mol
LogP4.17
Rot. Bonds8

About (5S,5aS,8aR,9R)-5-[4-(anilinomethyl)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-(anilinomethyl)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 25146875) has the molecular formula C31H30N4O7 and a molecular weight of 570.60 g/mol. Its IUPAC name is (5S,5aS,8aR,9R)-5-[4-(anilinomethyl)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-(anilinomethyl)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 CID25146875
Molecular FormulaC31H30N4O7
Molecular Weight570.60 g/mol
Exact Mass570.21
IUPAC Name(5S,5aS,8aR,9R)-5-[4-(anilinomethyl)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(CNc5ccccc5)nn3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC
InChIInChI=1S/C31H30N4O7/c1-37-25-9-17(10-26(38-2)30(25)39-3)27-20-11-23-24(42-16-41-23)12-21(20)29(22-15-40-31(36)28(22)27)35-14-19(33-34-35)13-32-18-7-5-4-6-8-18/h4-12,14,22,27-29,32H,13,15-16H2,1-3H3/t22-,27+,28-,29+/m0/s1
InChIKeyZGMSWLRPBHQCQX-ALMBTRMVSA-N
XLogP4.17
TPSA115.19 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.60
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze (5S,5aS,8aR,9R)-5-[4-(anilinomethyl)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-(anilinomethyl)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-(anilinomethyl)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 25146875) is (5S,5aS,8aR,9R)-5-[4-(anilinomethyl)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-(anilinomethyl)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-(anilinomethyl)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(CNc5ccccc5)nn3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC.
What is the InChIKey of (5S,5aS,8aR,9R)-5-[4-(anilinomethyl)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 ZGMSWLRPBHQCQX-ALMBTRMVSA-N. The full InChI is InChI=1S/C31H30N4O7/c1-37-25-9-17(10-26(38-2)30(25)39-3)27-20-11-23-24(42-16-41-23)12-21(20)29(22-15-40-31(36)28(22)27)35-14-19(33-34-35)13-32-18-7-5-4-6-8-18/h4-12,14,22,27-29,32H,13,15-16H2,1-3H3/t22-,27+,28-,29+/m0/s1.
What are the key properties of (5S,5aS,8aR,9R)-5-[4-(anilinomethyl)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-(anilinomethyl)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 570.60 g/mol, XLogP of 4.17, 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-(anilinomethyl)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 25146875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).