(2S)-7-acetyl-5-hydroxy-1',6'-dimethoxyspiro[11-oxa-5-azatricyclo[6.3.1.04,9]dodec-6-ene-2,3'-indole]-2'-one

C21H24N2O6 — CID 101158543

IUPAC(2S)-7-acetyl-5-hydroxy-1',6'-dimethoxyspiro[11-oxa-5-azatricyclo[6.3.1.04,9]dodec-6-ene-2,3'-indole]-2'-one
SMILESCOc1ccc2c(c1)N(OC)C(=O)[C@@]21CC2C3COC1CC3C(C(C)=O)=CN2O
InChIInChI=1S/C21H24N2O6/c1-11(24)14-9-22(26)18-8-21(19-7-13(14)15(18)10-29-19)16-5-4-12(27-2)6-17(16)23(28-3)20(21)25/h4-6,9,13,15,18-19,26H,7-8,10H2,1-3H3/t13?,15?,18?,19?,21-/m0/s1
InChIKeyLXBQOPMNPGXPLZ-KRJBXWRXSA-N
MW400.43 g/mol
LogP1.81
Rot. Bonds3

About (2S)-7-acetyl-5-hydroxy-1',6'-dimethoxyspiro[11-oxa-5-azatricyclo[6.3.1.04,9]dodec-6-ene-2,3'-indole]-2'-one

(2S)-7-acetyl-5-hydroxy-1',6'-dimethoxyspiro[11-oxa-5-azatricyclo[6.3.1.04,9]dodec-6-ene-2,3'-indole]-2'-one (PubChem CID 101158543) has the molecular formula C21H24N2O6 and a molecular weight of 400.43 g/mol. Its IUPAC name is (2S)-7-acetyl-5-hydroxy-1',6'-dimethoxyspiro[11-oxa-5-azatricyclo[6.3.1.04,9]dodec-6-ene-2,3'-indole]-2'-one.

Molecular Properties

Compound Name(2S)-7-acetyl-5-hydroxy-1',6'-dimethoxyspiro[11-oxa-5-azatricyclo[6.3.1.04,9]dodec-6-ene-2,3'-indole]-2'-one
PubChem CID101158543
Molecular FormulaC21H24N2O6
Molecular Weight400.43 g/mol
Exact Mass400.16
IUPAC Name(2S)-7-acetyl-5-hydroxy-1',6'-dimethoxyspiro[11-oxa-5-azatricyclo[6.3.1.04,9]dodec-6-ene-2,3'-indole]-2'-one
SMILESCOc1ccc2c(c1)N(OC)C(=O)[C@@]21CC2C3COC1CC3C(C(C)=O)=CN2O
InChIInChI=1S/C21H24N2O6/c1-11(24)14-9-22(26)18-8-21(19-7-13(14)15(18)10-29-19)16-5-4-12(27-2)6-17(16)23(28-3)20(21)25/h4-6,9,13,15,18-19,26H,7-8,10H2,1-3H3/t13?,15?,18?,19?,21-/m0/s1
InChIKeyLXBQOPMNPGXPLZ-KRJBXWRXSA-N
XLogP1.81
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-acetyl-1',6'-dimethoxyspiro[10-oxa-5-azatricyclo[5.3.1.04,8]undec-5-ene-2,3'-indole]-2'-one
CID 74930285
(1R,2S,4S,7Z,8R,9S)-7-ethylidene-1',6'-dimethoxy-2'-oxospiro[11-oxa-5-azatricyclo[6.3.1.04,9]dodecane-2,3'-indole]-5-carbaldehyde
CID 122183789
(1R,2S,4S,7Z,8R,9S)-7-ethylidene-1',6'-dimethoxy-5-methylspiro[11-oxa-5-azatricyclo[6.3.1.04,9]dodecane-2,3'-indole]-2'-one
CID 44583832
(1R,3R,8S,10S,11S)-4-ethylidene-8-[2-[[2-[(1R,3R,4Z,8S,10S,11S)-4-ethylidene-7-oxo-13-oxa-6-azatetracyclo[6.5.0.03,11.06,10]tridecan-8-yl]-5-methoxyphenyl]diazenyl]-4-methoxyphenyl]-13-oxa-6-azatetracyclo[6.5.0.03,11.06,10]tridecan-7-one
CID 163193191
(2S,7Z)-7-ethylidene-6'-hydroxy-1'-methoxyspiro[11-oxa-5-azatricyclo[6.3.1.04,9]dodecane-2,3'-indole]-2'-one
CID 154790570
4-ethylidene-8-[4-hydroxy-2-(methoxymethyl)phenyl]-13-oxa-6-azatetracyclo[6.5.0.03,11.06,10]tridecan-7-one
CID 78385261
2-(aminomethyl)-6'-methoxy-1'-methylspiro[cyclopropane-1,3'-indole]-2'-one
CID 84726602
(1R,5S,7R,15R,16S)-17-acetyl-20-methoxy-4-methyl-10,13-dioxa-4,17-diazahexacyclo[14.7.0.01,5.07,15.08,12.018,23]tricosa-8(12),18(23),19,21-tetraen-9-one
CID 12047364
2-(2-bromo-5-methoxyphenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 113361261
3-(2-chloro-4-methoxyphenyl)oxetane-3-carboxylic acid
CID 116871779
1-[(1R,2S,5S,6R,7S,15R,19S,21R)-1-hydroxy-11-methoxy-4,23-dioxa-8,18-diazaheptacyclo[16.3.1.12,5.06,21.07,15.09,14.015,19]tricosa-9(14),10,12-trien-8-yl]ethanone
CID 163008449
1-(1-hydroxy-11-methoxy-4,23-dioxa-8,18-diazaheptacyclo[16.3.1.12,5.06,21.07,15.09,14.015,19]tricosa-9(14),10,12-trien-8-yl)ethanone
CID 163008448

Frequently Asked Questions

What is the IUPAC name of (2S)-7-acetyl-5-hydroxy-1',6'-dimethoxyspiro[11-oxa-5-azatricyclo[6.3.1.04,9]dodec-6-ene-2,3'-indole]-2'-one?
The IUPAC name of (2S)-7-acetyl-5-hydroxy-1',6'-dimethoxyspiro[11-oxa-5-azatricyclo[6.3.1.04,9]dodec-6-ene-2,3'-indole]-2'-one (CID 101158543) is (2S)-7-acetyl-5-hydroxy-1',6'-dimethoxyspiro[11-oxa-5-azatricyclo[6.3.1.04,9]dodec-6-ene-2,3'-indole]-2'-one.
What is the SMILES notation for (2S)-7-acetyl-5-hydroxy-1',6'-dimethoxyspiro[11-oxa-5-azatricyclo[6.3.1.04,9]dodec-6-ene-2,3'-indole]-2'-one?
The canonical SMILES for (2S)-7-acetyl-5-hydroxy-1',6'-dimethoxyspiro[11-oxa-5-azatricyclo[6.3.1.04,9]dodec-6-ene-2,3'-indole]-2'-one is COc1ccc2c(c1)N(OC)C(=O)[C@@]21CC2C3COC1CC3C(C(C)=O)=CN2O.
What is the InChIKey of (2S)-7-acetyl-5-hydroxy-1',6'-dimethoxyspiro[11-oxa-5-azatricyclo[6.3.1.04,9]dodec-6-ene-2,3'-indole]-2'-one?
The InChIKey is LXBQOPMNPGXPLZ-KRJBXWRXSA-N. The full InChI is InChI=1S/C21H24N2O6/c1-11(24)14-9-22(26)18-8-21(19-7-13(14)15(18)10-29-19)16-5-4-12(27-2)6-17(16)23(28-3)20(21)25/h4-6,9,13,15,18-19,26H,7-8,10H2,1-3H3/t13?,15?,18?,19?,21-/m0/s1.
What are the key properties of (2S)-7-acetyl-5-hydroxy-1',6'-dimethoxyspiro[11-oxa-5-azatricyclo[6.3.1.04,9]dodec-6-ene-2,3'-indole]-2'-one?
(2S)-7-acetyl-5-hydroxy-1',6'-dimethoxyspiro[11-oxa-5-azatricyclo[6.3.1.04,9]dodec-6-ene-2,3'-indole]-2'-one has a molecular weight of 400.43 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-7-acetyl-5-hydroxy-1',6'-dimethoxyspiro[11-oxa-5-azatricyclo[6.3.1.04,9]dodec-6-ene-2,3'-indole]-2'-one is sourced from PubChem (CID 101158543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).