1,2,3-trimethoxy-10-methylsulfinyl-5,6-dihydrobenzo[a]heptalene-7,9-dione

C20H20O6S — CID 11749564

IUPAC1,2,3-trimethoxy-10-methylsulfinyl-5,6-dihydrobenzo[a]heptalene-7,9-dione
SMILESCOc1cc2c(c(OC)c1OC)-c1ccc(S(C)=O)c(=O)cc1C(=O)CC2
InChIInChI=1S/C20H20O6S/c1-24-16-9-11-5-7-14(21)13-10-15(22)17(27(4)23)8-6-12(13)18(11)20(26-3)19(16)25-2/h6,8-10H,5,7H2,1-4H3
InChIKeyRASVLPMCJGDIAF-UHFFFAOYSA-N
MW388.44 g/mol
LogP2.61
Rot. Bonds4

About 1,2,3-trimethoxy-10-methylsulfinyl-5,6-dihydrobenzo[a]heptalene-7,9-dione

1,2,3-trimethoxy-10-methylsulfinyl-5,6-dihydrobenzo[a]heptalene-7,9-dione (PubChem CID 11749564) has the molecular formula C20H20O6S and a molecular weight of 388.44 g/mol. Its IUPAC name is 1,2,3-trimethoxy-10-methylsulfinyl-5,6-dihydrobenzo[a]heptalene-7,9-dione.

Molecular Properties

Compound Name1,2,3-trimethoxy-10-methylsulfinyl-5,6-dihydrobenzo[a]heptalene-7,9-dione
PubChem CID11749564
Molecular FormulaC20H20O6S
Molecular Weight388.44 g/mol
Exact Mass388.10
IUPAC Name1,2,3-trimethoxy-10-methylsulfinyl-5,6-dihydrobenzo[a]heptalene-7,9-dione
SMILESCOc1cc2c(c(OC)c1OC)-c1ccc(S(C)=O)c(=O)cc1C(=O)CC2
InChIInChI=1S/C20H20O6S/c1-24-16-9-11-5-7-14(21)13-10-15(22)17(27(4)23)8-6-12(13)18(11)20(26-3)19(16)25-2/h6,8-10H,5,7H2,1-4H3
InChIKeyRASVLPMCJGDIAF-UHFFFAOYSA-N
XLogP2.61
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.44
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(7S)-10-ethylsulfinyl-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 10694644
3,5,6,7-tetramethoxy-9,10-dihydrophenanthren-2-ol
CID 14049974
7-hydroxy-1,2,3-trimethoxy-10-methylsulfanyl-6,7-dihydro-5H-benzo[a]heptalen-9-one
CID 633058
7-(dimethylamino)-10-hydroxy-1,2,3-trimethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one
CID 632895
(7R)-1,2,3,10-tetramethoxy-7-(methylamino)-6,7-dihydro-5H-benzo[a]heptalen-9-one
CID 638269
(6S)-6-(hydroxymethyl)-1,2,3,9-tetramethoxy-5,6-dihydrocyclohepta[a]naphthalen-8-one
CID 12040052
(8R)-5,13,14,15-tetramethoxytricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaen-8-ol
CID 24754568
7-hydroxy-2,3,4-trimethoxy-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
CID 71271654
N-methyl-N-(1,2,3,9-tetramethoxy-10-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)formamide
CID 5203914
(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)carbamic acid
CID 123749688
(7R)-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,9-tetramethoxy-6,7-dihydro-5H-benzo[a]heptalen-10-one
CID 11677202
calcium;hydride;N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 174772575

Frequently Asked Questions

What is the IUPAC name of 1,2,3-trimethoxy-10-methylsulfinyl-5,6-dihydrobenzo[a]heptalene-7,9-dione?
The IUPAC name of 1,2,3-trimethoxy-10-methylsulfinyl-5,6-dihydrobenzo[a]heptalene-7,9-dione (CID 11749564) is 1,2,3-trimethoxy-10-methylsulfinyl-5,6-dihydrobenzo[a]heptalene-7,9-dione.
What is the SMILES notation for 1,2,3-trimethoxy-10-methylsulfinyl-5,6-dihydrobenzo[a]heptalene-7,9-dione?
The canonical SMILES for 1,2,3-trimethoxy-10-methylsulfinyl-5,6-dihydrobenzo[a]heptalene-7,9-dione is COc1cc2c(c(OC)c1OC)-c1ccc(S(C)=O)c(=O)cc1C(=O)CC2.
What is the InChIKey of 1,2,3-trimethoxy-10-methylsulfinyl-5,6-dihydrobenzo[a]heptalene-7,9-dione?
The InChIKey is RASVLPMCJGDIAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O6S/c1-24-16-9-11-5-7-14(21)13-10-15(22)17(27(4)23)8-6-12(13)18(11)20(26-3)19(16)25-2/h6,8-10H,5,7H2,1-4H3.
What are the key properties of 1,2,3-trimethoxy-10-methylsulfinyl-5,6-dihydrobenzo[a]heptalene-7,9-dione?
1,2,3-trimethoxy-10-methylsulfinyl-5,6-dihydrobenzo[a]heptalene-7,9-dione has a molecular weight of 388.44 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trimethoxy-10-methylsulfinyl-5,6-dihydrobenzo[a]heptalene-7,9-dione is sourced from PubChem (CID 11749564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).