(6R,8S)-8-methyl-7-oxo-5,6,8,9-tetrahydrothiepino[4,5-f][1,3]benzodioxole-6-carboxylic acid

C13H14O5S — CID 154163930

IUPAC(6R,8S)-8-methyl-7-oxo-5,6,8,9-tetrahydrothiepino[4,5-f][1,3]benzodioxole-6-carboxylic acid
SMILESCC1Cc2cc3c(cc2C[C@H](C(=O)O)S1=O)OCO3
InChIInChI=1S/C13H14O5S/c1-7-2-8-3-10-11(18-6-17-10)4-9(8)5-12(13(14)15)19(7)16/h3-4,7,12H,2,5-6H2,1H3,(H,14,15)/t7?,12-,19?/m1/s1
InChIKeySDEQKYUAGQCCOW-IBTBSANVSA-N
MW282.32 g/mol
LogP1.10
Rot. Bonds1

About (6R,8S)-8-methyl-7-oxo-5,6,8,9-tetrahydrothiepino[4,5-f][1,3]benzodioxole-6-carboxylic acid

(6R,8S)-8-methyl-7-oxo-5,6,8,9-tetrahydrothiepino[4,5-f][1,3]benzodioxole-6-carboxylic acid (PubChem CID 154163930) has the molecular formula C13H14O5S and a molecular weight of 282.32 g/mol. Its IUPAC name is (6R,8S)-8-methyl-7-oxo-5,6,8,9-tetrahydrothiepino[4,5-f][1,3]benzodioxole-6-carboxylic acid.

Molecular Properties

Compound Name(6R,8S)-8-methyl-7-oxo-5,6,8,9-tetrahydrothiepino[4,5-f][1,3]benzodioxole-6-carboxylic acid
PubChem CID154163930
Molecular FormulaC13H14O5S
Molecular Weight282.32 g/mol
Exact Mass282.06
IUPAC Name(6R,8S)-8-methyl-7-oxo-5,6,8,9-tetrahydrothiepino[4,5-f][1,3]benzodioxole-6-carboxylic acid
SMILESCC1Cc2cc3c(cc2C[C@H](C(=O)O)S1=O)OCO3
InChIInChI=1S/C13H14O5S/c1-7-2-8-3-10-11(18-6-17-10)4-9(8)5-12(13(14)15)19(7)16/h3-4,7,12H,2,5-6H2,1H3,(H,14,15)/t7?,12-,19?/m1/s1
InChIKeySDEQKYUAGQCCOW-IBTBSANVSA-N
XLogP1.10
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (6R,8S)-8-methyl-7-oxo-5,6,8,9-tetrahydrothiepino[4,5-f][1,3]benzodioxole-6-carboxylic acid with MolForge

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Related Compounds

(5aR,8aR)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-6-one
CID 71220428
6,7-dihydro-5H-cyclopenta[f][1,3]benzodioxol-6-ylazanium
CID 51419396
(6R)-6-methyl-6,7-dihydro-5H-benzo[f][1,3]benzodioxol-8-one
CID 134967336
6,8,8a,9-tetrahydro-5aH-[2]benzofuro[5,6-f][1,3]benzodioxol-5-one
CID 154326263
cyclopentyl-(7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)methanone
CID 110727575
6-bromo-5,6-dihydrocyclopenta[f][1,3]benzodioxol-7-one
CID 10944996
3,3-dimethyl-1-(7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)butan-1-one
CID 110727602
1,3-benzodioxole-5,6-dicarboxylic acid
CID 610879
2-butyl-4-methyl-3a,4,5,10b-tetrahydro-[1,3]benzodioxolo[6,5-e]isoindole-1,3-dione
CID 134094557
(4-fluorophenyl)-(7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)methanone
CID 110727582
17,18-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15,17,19-hexaene-12-carboxylic acid
CID 155533758
1-(6,7-dihydro-5H-cyclopenta[f][1,3]benzodioxol-7-yl)ethanone
CID 12650935

Frequently Asked Questions

What is the IUPAC name of (6R,8S)-8-methyl-7-oxo-5,6,8,9-tetrahydrothiepino[4,5-f][1,3]benzodioxole-6-carboxylic acid?
The IUPAC name of (6R,8S)-8-methyl-7-oxo-5,6,8,9-tetrahydrothiepino[4,5-f][1,3]benzodioxole-6-carboxylic acid (CID 154163930) is (6R,8S)-8-methyl-7-oxo-5,6,8,9-tetrahydrothiepino[4,5-f][1,3]benzodioxole-6-carboxylic acid.
What is the SMILES notation for (6R,8S)-8-methyl-7-oxo-5,6,8,9-tetrahydrothiepino[4,5-f][1,3]benzodioxole-6-carboxylic acid?
The canonical SMILES for (6R,8S)-8-methyl-7-oxo-5,6,8,9-tetrahydrothiepino[4,5-f][1,3]benzodioxole-6-carboxylic acid is CC1Cc2cc3c(cc2C[C@H](C(=O)O)S1=O)OCO3.
What is the InChIKey of (6R,8S)-8-methyl-7-oxo-5,6,8,9-tetrahydrothiepino[4,5-f][1,3]benzodioxole-6-carboxylic acid?
The InChIKey is SDEQKYUAGQCCOW-IBTBSANVSA-N. The full InChI is InChI=1S/C13H14O5S/c1-7-2-8-3-10-11(18-6-17-10)4-9(8)5-12(13(14)15)19(7)16/h3-4,7,12H,2,5-6H2,1H3,(H,14,15)/t7?,12-,19?/m1/s1.
What are the key properties of (6R,8S)-8-methyl-7-oxo-5,6,8,9-tetrahydrothiepino[4,5-f][1,3]benzodioxole-6-carboxylic acid?
(6R,8S)-8-methyl-7-oxo-5,6,8,9-tetrahydrothiepino[4,5-f][1,3]benzodioxole-6-carboxylic acid has a molecular weight of 282.32 g/mol, XLogP of 1.10, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,8S)-8-methyl-7-oxo-5,6,8,9-tetrahydrothiepino[4,5-f][1,3]benzodioxole-6-carboxylic acid is sourced from PubChem (CID 154163930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).