(6R)-6-[(5S)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6H-furo[3,2-g][1,3]benzodioxol-7-one

C20H17NO6 — CID 1268303

IUPAC(6R)-6-[(5S)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6H-furo[3,2-g][1,3]benzodioxol-7-one
SMILESCN1CCc2cc3c(cc2[C@@H]1[C@@H]1C(=O)Oc2c1ccc1c2OCO1)OCO3
InChIInChI=1S/C20H17NO6/c1-21-5-4-10-6-14-15(25-8-24-14)7-12(10)17(21)16-11-2-3-13-19(26-9-23-13)18(11)27-20(16)22/h2-3,6-7,16-17H,4-5,8-9H2,1H3/t16-,17-/m1/s1
InChIKeyWOVXPYHYEFOEAW-IAGOWNOFSA-N
MW367.36 g/mol
LogP2.38
Rot. Bonds1

About (6R)-6-[(5S)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6H-furo[3,2-g][1,3]benzodioxol-7-one

(6R)-6-[(5S)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6H-furo[3,2-g][1,3]benzodioxol-7-one (PubChem CID 1268303) has the molecular formula C20H17NO6 and a molecular weight of 367.36 g/mol. Its IUPAC name is (6R)-6-[(5S)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6H-furo[3,2-g][1,3]benzodioxol-7-one.

Molecular Properties

Compound Name(6R)-6-[(5S)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6H-furo[3,2-g][1,3]benzodioxol-7-one
PubChem CID1268303
Molecular FormulaC20H17NO6
Molecular Weight367.36 g/mol
Exact Mass367.11
IUPAC Name(6R)-6-[(5S)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6H-furo[3,2-g][1,3]benzodioxol-7-one
SMILESCN1CCc2cc3c(cc2[C@@H]1[C@@H]1C(=O)Oc2c1ccc1c2OCO1)OCO3
InChIInChI=1S/C20H17NO6/c1-21-5-4-10-6-14-15(25-8-24-14)7-12(10)17(21)16-11-2-3-13-19(26-9-23-13)18(11)27-20(16)22/h2-3,6-7,16-17H,4-5,8-9H2,1H3/t16-,17-/m1/s1
InChIKeyWOVXPYHYEFOEAW-IAGOWNOFSA-N
XLogP2.38
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.36
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6R)-6-[(5S)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6H-furo[3,2-g][1,3]benzodioxol-7-one?
The IUPAC name of (6R)-6-[(5S)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6H-furo[3,2-g][1,3]benzodioxol-7-one (CID 1268303) is (6R)-6-[(5S)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6H-furo[3,2-g][1,3]benzodioxol-7-one.
What is the SMILES notation for (6R)-6-[(5S)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6H-furo[3,2-g][1,3]benzodioxol-7-one?
The canonical SMILES for (6R)-6-[(5S)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6H-furo[3,2-g][1,3]benzodioxol-7-one is CN1CCc2cc3c(cc2[C@@H]1[C@@H]1C(=O)Oc2c1ccc1c2OCO1)OCO3.
What is the InChIKey of (6R)-6-[(5S)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6H-furo[3,2-g][1,3]benzodioxol-7-one?
The InChIKey is WOVXPYHYEFOEAW-IAGOWNOFSA-N. The full InChI is InChI=1S/C20H17NO6/c1-21-5-4-10-6-14-15(25-8-24-14)7-12(10)17(21)16-11-2-3-13-19(26-9-23-13)18(11)27-20(16)22/h2-3,6-7,16-17H,4-5,8-9H2,1H3/t16-,17-/m1/s1.
What are the key properties of (6R)-6-[(5S)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6H-furo[3,2-g][1,3]benzodioxol-7-one?
(6R)-6-[(5S)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6H-furo[3,2-g][1,3]benzodioxol-7-one has a molecular weight of 367.36 g/mol, XLogP of 2.38, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-[(5S)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6H-furo[3,2-g][1,3]benzodioxol-7-one is sourced from PubChem (CID 1268303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).