5,9-dihydroxy-10-methoxy-1-methyl-2,3,3a,4,5,5a,11b,11c-octahydroisochromeno[3,4-g]indol-7-one

C17H21NO5 — CID 162934362

IUPAC5,9-dihydroxy-10-methoxy-1-methyl-2,3,3a,4,5,5a,11b,11c-octahydroisochromeno[3,4-g]indol-7-one
SMILESCOc1cc2c(cc1O)C(=O)OC1C(O)CC3CCN(C)C3C21
InChIInChI=1S/C17H21NO5/c1-18-4-3-8-5-12(20)16-14(15(8)18)9-7-13(22-2)11(19)6-10(9)17(21)23-16/h6-8,12,14-16,19-20H,3-5H2,1-2H3
InChIKeyNUGCVLFNUSOVOG-UHFFFAOYSA-N
MW319.36 g/mol
LogP1.11
Rot. Bonds1

About 5,9-dihydroxy-10-methoxy-1-methyl-2,3,3a,4,5,5a,11b,11c-octahydroisochromeno[3,4-g]indol-7-one

5,9-dihydroxy-10-methoxy-1-methyl-2,3,3a,4,5,5a,11b,11c-octahydroisochromeno[3,4-g]indol-7-one (PubChem CID 162934362) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is 5,9-dihydroxy-10-methoxy-1-methyl-2,3,3a,4,5,5a,11b,11c-octahydroisochromeno[3,4-g]indol-7-one.

Molecular Properties

Compound Name5,9-dihydroxy-10-methoxy-1-methyl-2,3,3a,4,5,5a,11b,11c-octahydroisochromeno[3,4-g]indol-7-one
PubChem CID162934362
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Name5,9-dihydroxy-10-methoxy-1-methyl-2,3,3a,4,5,5a,11b,11c-octahydroisochromeno[3,4-g]indol-7-one
SMILESCOc1cc2c(cc1O)C(=O)OC1C(O)CC3CCN(C)C3C21
InChIInChI=1S/C17H21NO5/c1-18-4-3-8-5-12(20)16-14(15(8)18)9-7-13(22-2)11(19)6-10(9)17(21)23-16/h6-8,12,14-16,19-20H,3-5H2,1-2H3
InChIKeyNUGCVLFNUSOVOG-UHFFFAOYSA-N
XLogP1.11
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

9-methoxy-4-methyl-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),13,15(19)-trien-12-one
CID 78077216
[(2S,3R,7R,9S,10R)-4-methyl-12-oxo-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),13,15(19)-trien-9-yl] propanoate
CID 162896692
(5aR,11bS,11cR)-9,10-dimethoxy-1-methyl-2,3,5,5a,11b,11c-hexahydroisochromeno[3,4-g]indol-7-one
CID 162936543
3-(5,6-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-4-hydroxy-1,6-dimethylpyridin-2-one
CID 102533829
(3R)-3-[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3H-2-benzofuran-1-one
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(3aR,5R,6S,7S,7aS)-7-[6-(hydroxymethyl)-1,3-benzodioxol-5-yl]-6-methoxy-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-5-ol
CID 162912440
5,6-dimethoxy-3-oxo-1H-2-benzofuran-1-carboxylic acid
CID 13221162
1-cyclopropyl-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline
CID 14939993
3-methoxy-5,8-dimethyl-5,6,7,8-tetrahydronaphthalen-2-ol
CID 163922079
(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
(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
4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-[5-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-hydroxyphenyl]phenol
CID 102154059

Frequently Asked Questions

What is the IUPAC name of 5,9-dihydroxy-10-methoxy-1-methyl-2,3,3a,4,5,5a,11b,11c-octahydroisochromeno[3,4-g]indol-7-one?
The IUPAC name of 5,9-dihydroxy-10-methoxy-1-methyl-2,3,3a,4,5,5a,11b,11c-octahydroisochromeno[3,4-g]indol-7-one (CID 162934362) is 5,9-dihydroxy-10-methoxy-1-methyl-2,3,3a,4,5,5a,11b,11c-octahydroisochromeno[3,4-g]indol-7-one.
What is the SMILES notation for 5,9-dihydroxy-10-methoxy-1-methyl-2,3,3a,4,5,5a,11b,11c-octahydroisochromeno[3,4-g]indol-7-one?
The canonical SMILES for 5,9-dihydroxy-10-methoxy-1-methyl-2,3,3a,4,5,5a,11b,11c-octahydroisochromeno[3,4-g]indol-7-one is COc1cc2c(cc1O)C(=O)OC1C(O)CC3CCN(C)C3C21.
What is the InChIKey of 5,9-dihydroxy-10-methoxy-1-methyl-2,3,3a,4,5,5a,11b,11c-octahydroisochromeno[3,4-g]indol-7-one?
The InChIKey is NUGCVLFNUSOVOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO5/c1-18-4-3-8-5-12(20)16-14(15(8)18)9-7-13(22-2)11(19)6-10(9)17(21)23-16/h6-8,12,14-16,19-20H,3-5H2,1-2H3.
What are the key properties of 5,9-dihydroxy-10-methoxy-1-methyl-2,3,3a,4,5,5a,11b,11c-octahydroisochromeno[3,4-g]indol-7-one?
5,9-dihydroxy-10-methoxy-1-methyl-2,3,3a,4,5,5a,11b,11c-octahydroisochromeno[3,4-g]indol-7-one has a molecular weight of 319.36 g/mol, XLogP of 1.11, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,9-dihydroxy-10-methoxy-1-methyl-2,3,3a,4,5,5a,11b,11c-octahydroisochromeno[3,4-g]indol-7-one is sourced from PubChem (CID 162934362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).