2-[[(6S,7S,8S)-7-methyl-8-(3,4,5-trimethoxyphenyl)-7,8-dihydro-6H-[1,3]dioxolo[4,5-g]chromen-6-yl]amino]ethanol

C22H27NO7 — CID 95907665

IUPAC2-[[(6S,7S,8S)-7-methyl-8-(3,4,5-trimethoxyphenyl)-7,8-dihydro-6H-[1,3]dioxolo[4,5-g]chromen-6-yl]amino]ethanol
SMILESCOc1cc([C@H]2c3cc4c(cc3O[C@H](NCCO)[C@H]2C)OCO4)cc(OC)c1OC
InChIInChI=1S/C22H27NO7/c1-12-20(13-7-18(25-2)21(27-4)19(8-13)26-3)14-9-16-17(29-11-28-16)10-15(14)30-22(12)23-5-6-24/h7-10,12,20,22-24H,5-6,11H2,1-4H3/t12-,20-,22-/m0/s1
InChIKeyCHLPTPUGQIRMDQ-APKAMQJDSA-N
MW417.46 g/mol
LogP2.51
Rot. Bonds7

About 2-[[(6S,7S,8S)-7-methyl-8-(3,4,5-trimethoxyphenyl)-7,8-dihydro-6H-[1,3]dioxolo[4,5-g]chromen-6-yl]amino]ethanol

2-[[(6S,7S,8S)-7-methyl-8-(3,4,5-trimethoxyphenyl)-7,8-dihydro-6H-[1,3]dioxolo[4,5-g]chromen-6-yl]amino]ethanol (PubChem CID 95907665) has the molecular formula C22H27NO7 and a molecular weight of 417.46 g/mol. Its IUPAC name is 2-[[(6S,7S,8S)-7-methyl-8-(3,4,5-trimethoxyphenyl)-7,8-dihydro-6H-[1,3]dioxolo[4,5-g]chromen-6-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[(6S,7S,8S)-7-methyl-8-(3,4,5-trimethoxyphenyl)-7,8-dihydro-6H-[1,3]dioxolo[4,5-g]chromen-6-yl]amino]ethanol
PubChem CID95907665
Molecular FormulaC22H27NO7
Molecular Weight417.46 g/mol
Exact Mass417.18
IUPAC Name2-[[(6S,7S,8S)-7-methyl-8-(3,4,5-trimethoxyphenyl)-7,8-dihydro-6H-[1,3]dioxolo[4,5-g]chromen-6-yl]amino]ethanol
SMILESCOc1cc([C@H]2c3cc4c(cc3O[C@H](NCCO)[C@H]2C)OCO4)cc(OC)c1OC
InChIInChI=1S/C22H27NO7/c1-12-20(13-7-18(25-2)21(27-4)19(8-13)26-3)14-9-16-17(29-11-28-16)10-15(14)30-22(12)23-5-6-24/h7-10,12,20,22-24H,5-6,11H2,1-4H3/t12-,20-,22-/m0/s1
InChIKeyCHLPTPUGQIRMDQ-APKAMQJDSA-N
XLogP2.51
TPSA87.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[[(6S,7S,8S)-7-methyl-8-(3,4,5-trimethoxyphenyl)-7,8-dihydro-6H-[1,3]dioxolo[4,5-g]chromen-6-yl]amino]ethanol with MolForge

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Related Compounds

(6S,7R,8S)-7-methyl-8-(3,4,5-trimethoxyphenyl)-7,8-dihydro-6H-[1,3]dioxolo[4,5-g]chromen-6-ol
CID 11909210
(6S,7S,8S)-7-methyl-8-(3,4,5-trimethoxyphenyl)-7,8-dihydro-6H-[1,3]dioxolo[4,5-g]chromen-6-ol
CID 11909232
4-[(6S,7R,8R)-6-hydrazinyl-7-methyl-7,8-dihydro-6H-[1,3]dioxolo[4,5-g]chromen-8-yl]-2,6-dimethoxyphenol
CID 92557020
4-[(6S,7R,8S)-7-methyl-8-(3,4,5-trimethoxyphenyl)-7,8-dihydro-6H-[1,3]dioxolo[4,5-g]chromen-6-yl]morpholine
CID 92852148
(5R,6S,7R,8R)-6,7-bis(hydroxymethyl)-8-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-5-ol
CID 10549937
4-[(6S,7R,8R)-6-(diethylamino)-7-methyl-7,8-dihydro-6H-[1,3]dioxolo[4,5-g]chromen-8-yl]-2,6-dimethoxyphenol
CID 94904290
[(5R,6R,7S,8R)-6-(hydroxymethyl)-5-methoxy-8-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-7-yl]methanol
CID 15819303
(5R,6S,7S,8R)-8-hydroxy-7-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carboxylic acid
CID 25022072
(5R,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-(2-hydroxyethylamino)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
CID 14768893
ethyl 7-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carboxylate
CID 85323413
(5R,6S,7R,8R)-N-ethyl-8-hydroxy-7-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carboxamide
CID 45484287
(5R,5aR,8aR,9R)-5-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one;ethanol
CID 67769446

Frequently Asked Questions

What is the IUPAC name of 2-[[(6S,7S,8S)-7-methyl-8-(3,4,5-trimethoxyphenyl)-7,8-dihydro-6H-[1,3]dioxolo[4,5-g]chromen-6-yl]amino]ethanol?
The IUPAC name of 2-[[(6S,7S,8S)-7-methyl-8-(3,4,5-trimethoxyphenyl)-7,8-dihydro-6H-[1,3]dioxolo[4,5-g]chromen-6-yl]amino]ethanol (CID 95907665) is 2-[[(6S,7S,8S)-7-methyl-8-(3,4,5-trimethoxyphenyl)-7,8-dihydro-6H-[1,3]dioxolo[4,5-g]chromen-6-yl]amino]ethanol.
What is the SMILES notation for 2-[[(6S,7S,8S)-7-methyl-8-(3,4,5-trimethoxyphenyl)-7,8-dihydro-6H-[1,3]dioxolo[4,5-g]chromen-6-yl]amino]ethanol?
The canonical SMILES for 2-[[(6S,7S,8S)-7-methyl-8-(3,4,5-trimethoxyphenyl)-7,8-dihydro-6H-[1,3]dioxolo[4,5-g]chromen-6-yl]amino]ethanol is COc1cc([C@H]2c3cc4c(cc3O[C@H](NCCO)[C@H]2C)OCO4)cc(OC)c1OC.
What is the InChIKey of 2-[[(6S,7S,8S)-7-methyl-8-(3,4,5-trimethoxyphenyl)-7,8-dihydro-6H-[1,3]dioxolo[4,5-g]chromen-6-yl]amino]ethanol?
The InChIKey is CHLPTPUGQIRMDQ-APKAMQJDSA-N. The full InChI is InChI=1S/C22H27NO7/c1-12-20(13-7-18(25-2)21(27-4)19(8-13)26-3)14-9-16-17(29-11-28-16)10-15(14)30-22(12)23-5-6-24/h7-10,12,20,22-24H,5-6,11H2,1-4H3/t12-,20-,22-/m0/s1.
What are the key properties of 2-[[(6S,7S,8S)-7-methyl-8-(3,4,5-trimethoxyphenyl)-7,8-dihydro-6H-[1,3]dioxolo[4,5-g]chromen-6-yl]amino]ethanol?
2-[[(6S,7S,8S)-7-methyl-8-(3,4,5-trimethoxyphenyl)-7,8-dihydro-6H-[1,3]dioxolo[4,5-g]chromen-6-yl]amino]ethanol has a molecular weight of 417.46 g/mol, XLogP of 2.51, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(6S,7S,8S)-7-methyl-8-(3,4,5-trimethoxyphenyl)-7,8-dihydro-6H-[1,3]dioxolo[4,5-g]chromen-6-yl]amino]ethanol is sourced from PubChem (CID 95907665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).