2-[(1S,2S)-1-hydroxy-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]isoindole-1,3-dione

C20H19NO5 — CID 101499245

IUPAC2-[(1S,2S)-1-hydroxy-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]isoindole-1,3-dione
SMILESCOc1cc2c(cc1OC)[C@H](O)[C@@H](N1C(=O)c3ccccc3C1=O)CC2
InChIInChI=1S/C20H19NO5/c1-25-16-9-11-7-8-15(18(22)14(11)10-17(16)26-2)21-19(23)12-5-3-4-6-13(12)20(21)24/h3-6,9-10,15,18,22H,7-8H2,1-2H3/t15-,18-/m0/s1
InChIKeyXQXMWZMQNDPGPY-YJBOKZPZSA-N
MW353.37 g/mol
LogP2.35
Rot. Bonds3

About 2-[(1S,2S)-1-hydroxy-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]isoindole-1,3-dione

2-[(1S,2S)-1-hydroxy-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]isoindole-1,3-dione (PubChem CID 101499245) has the molecular formula C20H19NO5 and a molecular weight of 353.37 g/mol. Its IUPAC name is 2-[(1S,2S)-1-hydroxy-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(1S,2S)-1-hydroxy-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]isoindole-1,3-dione
PubChem CID101499245
Molecular FormulaC20H19NO5
Molecular Weight353.37 g/mol
Exact Mass353.13
IUPAC Name2-[(1S,2S)-1-hydroxy-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]isoindole-1,3-dione
SMILESCOc1cc2c(cc1OC)[C@H](O)[C@@H](N1C(=O)c3ccccc3C1=O)CC2
InChIInChI=1S/C20H19NO5/c1-25-16-9-11-7-8-15(18(22)14(11)10-17(16)26-2)21-19(23)12-5-3-4-6-13(12)20(21)24/h3-6,9-10,15,18,22H,7-8H2,1-2H3/t15-,18-/m0/s1
InChIKeyXQXMWZMQNDPGPY-YJBOKZPZSA-N
XLogP2.35
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)methyl]-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 110407587
(1R,2R)-2-fluoro-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-ol
CID 102581566
(13aR)-2,3-dimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
CID 821470
2-[[4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)cyclohexyl]methyl]isoindole-1,3-dione
CID 19610217
N-(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)-2-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)acetamide
CID 127255333
(6aR,12bS)-6-benzyl-10,11-dimethoxy-2-methyl-6a,7,8,12b-tetrahydrobenzo[a]phenanthridin-5-one
CID 22853653
2-[(2R)-1-[(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxopropan-2-yl]isoindole-1,3-dione
CID 7679706
(3R)-3-[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3H-2-benzofuran-1-one
CID 15061641
(2S)-N-(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)-2-(3-oxo-1H-isoindol-2-yl)propanamide
CID 128963107
2-[(4-benzhydrylpiperazin-1-yl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-ol
CID 13179535
5,6-dimethoxy-2,3-dihydro-1H-indene-1,2-diol
CID 71395890
2-(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)-N-methyl-N-phenylacetamide
CID 110649611

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S)-1-hydroxy-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]isoindole-1,3-dione?
The IUPAC name of 2-[(1S,2S)-1-hydroxy-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]isoindole-1,3-dione (CID 101499245) is 2-[(1S,2S)-1-hydroxy-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(1S,2S)-1-hydroxy-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[(1S,2S)-1-hydroxy-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]isoindole-1,3-dione is COc1cc2c(cc1OC)[C@H](O)[C@@H](N1C(=O)c3ccccc3C1=O)CC2.
What is the InChIKey of 2-[(1S,2S)-1-hydroxy-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]isoindole-1,3-dione?
The InChIKey is XQXMWZMQNDPGPY-YJBOKZPZSA-N. The full InChI is InChI=1S/C20H19NO5/c1-25-16-9-11-7-8-15(18(22)14(11)10-17(16)26-2)21-19(23)12-5-3-4-6-13(12)20(21)24/h3-6,9-10,15,18,22H,7-8H2,1-2H3/t15-,18-/m0/s1.
What are the key properties of 2-[(1S,2S)-1-hydroxy-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]isoindole-1,3-dione?
2-[(1S,2S)-1-hydroxy-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]isoindole-1,3-dione has a molecular weight of 353.37 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S)-1-hydroxy-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]isoindole-1,3-dione is sourced from PubChem (CID 101499245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).