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

C29H34N4O8 — CID 122177352

IUPAC(5S,5aR,8aR,9R)-5-[[1-[3-(dimethylamino)propyl]triazol-4-yl]methoxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
SMILESCOc1cc([C@@H]2c3cc4c(cc3[C@@H](OCc3cn(CCCN(C)C)nn3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
InChIInChI=1S/C29H34N4O8/c1-32(2)6-5-7-33-12-17(30-31-33)13-38-28-19-11-22-21(40-15-41-22)10-18(19)25(26-20(28)14-39-29(26)35)16-8-23(36-3)27(34)24(9-16)37-4/h8-12,20,25-26,28,34H,5-7,13-15H2,1-4H3/t20-,25+,26-,28+/m0/s1
InChIKeyKTGZEFQESZSLBR-FLDONVTPSA-N
MW566.61 g/mol
LogP2.87
Rot. Bonds10

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

(5S,5aR,8aR,9R)-5-[[1-[3-(dimethylamino)propyl]triazol-4-yl]methoxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one (PubChem CID 122177352) has the molecular formula C29H34N4O8 and a molecular weight of 566.61 g/mol. Its IUPAC name is (5S,5aR,8aR,9R)-5-[[1-[3-(dimethylamino)propyl]triazol-4-yl]methoxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one.

Molecular Properties

Compound Name(5S,5aR,8aR,9R)-5-[[1-[3-(dimethylamino)propyl]triazol-4-yl]methoxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
PubChem CID122177352
Molecular FormulaC29H34N4O8
Molecular Weight566.61 g/mol
Exact Mass566.24
IUPAC Name(5S,5aR,8aR,9R)-5-[[1-[3-(dimethylamino)propyl]triazol-4-yl]methoxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
SMILESCOc1cc([C@@H]2c3cc4c(cc3[C@@H](OCc3cn(CCCN(C)C)nn3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
InChIInChI=1S/C29H34N4O8/c1-32(2)6-5-7-33-12-17(30-31-33)13-38-28-19-11-22-21(40-15-41-22)10-18(19)25(26-20(28)14-39-29(26)35)16-8-23(36-3)27(34)24(9-16)37-4/h8-12,20,25-26,28,34H,5-7,13-15H2,1-4H3/t20-,25+,26-,28+/m0/s1
InChIKeyKTGZEFQESZSLBR-FLDONVTPSA-N
XLogP2.87
TPSA126.63 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.61
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze (5S,5aR,8aR,9R)-5-[[1-[3-(dimethylamino)propyl]triazol-4-yl]methoxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S,5aR,8aR,9R)-5-[[1-[3-(dimethylamino)propyl]triazol-4-yl]methoxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one?
The IUPAC name of (5S,5aR,8aR,9R)-5-[[1-[3-(dimethylamino)propyl]triazol-4-yl]methoxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one (CID 122177352) is (5S,5aR,8aR,9R)-5-[[1-[3-(dimethylamino)propyl]triazol-4-yl]methoxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one.
What is the SMILES notation for (5S,5aR,8aR,9R)-5-[[1-[3-(dimethylamino)propyl]triazol-4-yl]methoxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one?
The canonical SMILES for (5S,5aR,8aR,9R)-5-[[1-[3-(dimethylamino)propyl]triazol-4-yl]methoxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one is COc1cc([C@@H]2c3cc4c(cc3[C@@H](OCc3cn(CCCN(C)C)nn3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O.
What is the InChIKey of (5S,5aR,8aR,9R)-5-[[1-[3-(dimethylamino)propyl]triazol-4-yl]methoxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one?
The InChIKey is KTGZEFQESZSLBR-FLDONVTPSA-N. The full InChI is InChI=1S/C29H34N4O8/c1-32(2)6-5-7-33-12-17(30-31-33)13-38-28-19-11-22-21(40-15-41-22)10-18(19)25(26-20(28)14-39-29(26)35)16-8-23(36-3)27(34)24(9-16)37-4/h8-12,20,25-26,28,34H,5-7,13-15H2,1-4H3/t20-,25+,26-,28+/m0/s1.
What are the key properties of (5S,5aR,8aR,9R)-5-[[1-[3-(dimethylamino)propyl]triazol-4-yl]methoxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one?
(5S,5aR,8aR,9R)-5-[[1-[3-(dimethylamino)propyl]triazol-4-yl]methoxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one has a molecular weight of 566.61 g/mol, XLogP of 2.87, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,5aR,8aR,9R)-5-[[1-[3-(dimethylamino)propyl]triazol-4-yl]methoxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one is sourced from PubChem (CID 122177352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).