(5aR,11bS,11cR)-9,10-dimethoxy-1-methyl-2,3,5,5a,11b,11c-hexahydroisochromeno[3,4-g]indol-7-one

C18H21NO4 — CID 162936543

IUPAC(5aR,11bS,11cR)-9,10-dimethoxy-1-methyl-2,3,5,5a,11b,11c-hexahydroisochromeno[3,4-g]indol-7-one
SMILESCOc1cc2c(cc1OC)[C@@H]1[C@@H](CC=C3CCN(C)[C@@H]31)OC2=O
InChIInChI=1S/C18H21NO4/c1-19-7-6-10-4-5-13-16(17(10)19)11-8-14(21-2)15(22-3)9-12(11)18(20)23-13/h4,8-9,13,16-17H,5-7H2,1-3H3/t13-,16-,17+/m1/s1
InChIKeyWXZAKVLYZHWSNF-XYPHTWIQSA-N
MW315.37 g/mol
LogP2.36
Rot. Bonds2

About (5aR,11bS,11cR)-9,10-dimethoxy-1-methyl-2,3,5,5a,11b,11c-hexahydroisochromeno[3,4-g]indol-7-one

(5aR,11bS,11cR)-9,10-dimethoxy-1-methyl-2,3,5,5a,11b,11c-hexahydroisochromeno[3,4-g]indol-7-one (PubChem CID 162936543) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is (5aR,11bS,11cR)-9,10-dimethoxy-1-methyl-2,3,5,5a,11b,11c-hexahydroisochromeno[3,4-g]indol-7-one.

Molecular Properties

Compound Name(5aR,11bS,11cR)-9,10-dimethoxy-1-methyl-2,3,5,5a,11b,11c-hexahydroisochromeno[3,4-g]indol-7-one
PubChem CID162936543
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Name(5aR,11bS,11cR)-9,10-dimethoxy-1-methyl-2,3,5,5a,11b,11c-hexahydroisochromeno[3,4-g]indol-7-one
SMILESCOc1cc2c(cc1OC)[C@@H]1[C@@H](CC=C3CCN(C)[C@@H]31)OC2=O
InChIInChI=1S/C18H21NO4/c1-19-7-6-10-4-5-13-16(17(10)19)11-8-14(21-2)15(22-3)9-12(11)18(20)23-13/h4,8-9,13,16-17H,5-7H2,1-3H3/t13-,16-,17+/m1/s1
InChIKeyWXZAKVLYZHWSNF-XYPHTWIQSA-N
XLogP2.36
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (5aR,11bS,11cR)-9,10-dimethoxy-1-methyl-2,3,5,5a,11b,11c-hexahydroisochromeno[3,4-g]indol-7-one with MolForge

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Related Compounds

2-(6-hydroxy-1-methyl-2,3,5,6,7,7a-hexahydroindol-7-yl)-4,5-dimethoxybenzaldehyde
CID 162888351
(3R)-3-[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3H-2-benzofuran-1-one
CID 15061641
(2R,3R,9S,10R)-9-methoxy-4-methyl-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),7,13,15(19)-tetraen-12-one
CID 6571569
(2S,3S,9S,10R)-9-methoxy-4-methyl-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),7,13,15(19)-tetraen-12-one
CID 162653943
9-hydroxy-4-methyl-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),7,13,15(19)-tetraen-12-one
CID 580552
(5S,5aS,7S,11bS,11cS)-5,7,9,10-tetramethoxy-1-methyl-3,5,5a,7,11b,11c-hexahydro-2H-isochromeno[3,4-g]indole
CID 163034167
5,7,9,10-tetramethoxy-1-methyl-3,5,5a,7,11b,11c-hexahydro-2H-isochromeno[3,4-g]indole
CID 163034166
(2S,9S,10S)-9-hydroxy-4-methyl-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),7,13,15(19)-tetraen-12-one;hydrobromide
CID 154730606
5,9-dihydroxy-10-methoxy-1-methyl-2,3,3a,4,5,5a,11b,11c-octahydroisochromeno[3,4-g]indol-7-one
CID 162934362
(1S,15S,16R)-4,5-dimethoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,12-tetraen-15-ol
CID 163014826
20-methoxy-4-methyl-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),7,13,15(19)-tetraen-12-ol
CID 15560406
(1S,15S,16R)-4-methoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,12-tetraene-5,15-diol
CID 162937885

Frequently Asked Questions

What is the IUPAC name of (5aR,11bS,11cR)-9,10-dimethoxy-1-methyl-2,3,5,5a,11b,11c-hexahydroisochromeno[3,4-g]indol-7-one?
The IUPAC name of (5aR,11bS,11cR)-9,10-dimethoxy-1-methyl-2,3,5,5a,11b,11c-hexahydroisochromeno[3,4-g]indol-7-one (CID 162936543) is (5aR,11bS,11cR)-9,10-dimethoxy-1-methyl-2,3,5,5a,11b,11c-hexahydroisochromeno[3,4-g]indol-7-one.
What is the SMILES notation for (5aR,11bS,11cR)-9,10-dimethoxy-1-methyl-2,3,5,5a,11b,11c-hexahydroisochromeno[3,4-g]indol-7-one?
The canonical SMILES for (5aR,11bS,11cR)-9,10-dimethoxy-1-methyl-2,3,5,5a,11b,11c-hexahydroisochromeno[3,4-g]indol-7-one is COc1cc2c(cc1OC)[C@@H]1[C@@H](CC=C3CCN(C)[C@@H]31)OC2=O.
What is the InChIKey of (5aR,11bS,11cR)-9,10-dimethoxy-1-methyl-2,3,5,5a,11b,11c-hexahydroisochromeno[3,4-g]indol-7-one?
The InChIKey is WXZAKVLYZHWSNF-XYPHTWIQSA-N. The full InChI is InChI=1S/C18H21NO4/c1-19-7-6-10-4-5-13-16(17(10)19)11-8-14(21-2)15(22-3)9-12(11)18(20)23-13/h4,8-9,13,16-17H,5-7H2,1-3H3/t13-,16-,17+/m1/s1.
What are the key properties of (5aR,11bS,11cR)-9,10-dimethoxy-1-methyl-2,3,5,5a,11b,11c-hexahydroisochromeno[3,4-g]indol-7-one?
(5aR,11bS,11cR)-9,10-dimethoxy-1-methyl-2,3,5,5a,11b,11c-hexahydroisochromeno[3,4-g]indol-7-one has a molecular weight of 315.37 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,11bS,11cR)-9,10-dimethoxy-1-methyl-2,3,5,5a,11b,11c-hexahydroisochromeno[3,4-g]indol-7-one is sourced from PubChem (CID 162936543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).