2-(4-methoxyphenyl)-2-(1,2,3-trimethoxy-9-methylsulfanyl-8-oxo-5,6-dihydrocyclohepta[a]naphthalen-6-yl)acetate

C28H27O7S- — CID 57363317

IUPAC2-(4-methoxyphenyl)-2-(1,2,3-trimethoxy-9-methylsulfanyl-8-oxo-5,6-dihydrocyclohepta[a]naphthalen-6-yl)acetate
SMILESCOc1ccc(C(C(=O)[O-])C2Cc3cc(OC)c(OC)c(OC)c3-c3ccc(SC)c(=O)cc32)cc1
InChIInChI=1S/C28H28O7S/c1-32-17-8-6-15(7-9-17)25(28(30)31)20-12-16-13-22(33-2)26(34-3)27(35-4)24(16)18-10-11-23(36-5)21(29)14-19(18)20/h6-11,13-14,20,25H,12H2,1-5H3,(H,30,31)/p-1
InChIKeyOGNQDKZPEGVHHH-UHFFFAOYSA-M
MW507.58 g/mol
LogP3.64
Rot. Bonds8

About 2-(4-methoxyphenyl)-2-(1,2,3-trimethoxy-9-methylsulfanyl-8-oxo-5,6-dihydrocyclohepta[a]naphthalen-6-yl)acetate

2-(4-methoxyphenyl)-2-(1,2,3-trimethoxy-9-methylsulfanyl-8-oxo-5,6-dihydrocyclohepta[a]naphthalen-6-yl)acetate (PubChem CID 57363317) has the molecular formula C28H27O7S- and a molecular weight of 507.58 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-2-(1,2,3-trimethoxy-9-methylsulfanyl-8-oxo-5,6-dihydrocyclohepta[a]naphthalen-6-yl)acetate.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-2-(1,2,3-trimethoxy-9-methylsulfanyl-8-oxo-5,6-dihydrocyclohepta[a]naphthalen-6-yl)acetate
PubChem CID57363317
Molecular FormulaC28H27O7S-
Molecular Weight507.58 g/mol
Exact Mass507.15
IUPAC Name2-(4-methoxyphenyl)-2-(1,2,3-trimethoxy-9-methylsulfanyl-8-oxo-5,6-dihydrocyclohepta[a]naphthalen-6-yl)acetate
SMILESCOc1ccc(C(C(=O)[O-])C2Cc3cc(OC)c(OC)c(OC)c3-c3ccc(SC)c(=O)cc32)cc1
InChIInChI=1S/C28H28O7S/c1-32-17-8-6-15(7-9-17)25(28(30)31)20-12-16-13-22(33-2)26(34-3)27(35-4)24(16)18-10-11-23(36-5)21(29)14-19(18)20/h6-11,13-14,20,25H,12H2,1-5H3,(H,30,31)/p-1
InChIKeyOGNQDKZPEGVHHH-UHFFFAOYSA-M
XLogP3.64
TPSA94.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.58
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-(2-fluorophenyl)-2-(1,2,3-trimethoxy-9-methylsulfanyl-8-oxo-5,6-dihydrocyclohepta[a]naphthalen-6-yl)acetic acid
CID 57363954
7-hydroxy-1,2,3-trimethoxy-10-methylsulfanyl-6,7-dihydro-5H-benzo[a]heptalen-9-one
CID 633058
2-methoxy-N-[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 162672251
[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
CID 10554778
3,5-dinitro-N-[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]benzamide
CID 10745587
ethane;methane;propane;bis((7S)-1,2,3-trimethoxy-7-(methylamino)-10-methylsulfanyl-6,7-dihydro-5H-benzo[a]heptalen-9-one)
CID 158337737
N-[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-3-[(1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)carbamoylamino]propanamide
CID 138550789
N-[(7R)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]hexa-2,4-dienamide
CID 91076089
(6S)-6-(hydroxymethyl)-1,2,3,9-tetramethoxy-5,6-dihydrocyclohepta[a]naphthalen-8-one
CID 12040052
2-methyl-N-[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]cyclopropane-1-carboxamide;2-methyl-N-[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-sulfanylidene-6,7-dihydro-5H-benzo[a]heptalen-7-yl]cyclopropane-1-carboxamide
CID 159033207
tert-butyl [1,2-dimethoxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-3-yl] carbonate
CID 88878368
3-(sulfanylmethyl)-N-[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]benzamide
CID 58938174

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-2-(1,2,3-trimethoxy-9-methylsulfanyl-8-oxo-5,6-dihydrocyclohepta[a]naphthalen-6-yl)acetate?
The IUPAC name of 2-(4-methoxyphenyl)-2-(1,2,3-trimethoxy-9-methylsulfanyl-8-oxo-5,6-dihydrocyclohepta[a]naphthalen-6-yl)acetate (CID 57363317) is 2-(4-methoxyphenyl)-2-(1,2,3-trimethoxy-9-methylsulfanyl-8-oxo-5,6-dihydrocyclohepta[a]naphthalen-6-yl)acetate.
What is the SMILES notation for 2-(4-methoxyphenyl)-2-(1,2,3-trimethoxy-9-methylsulfanyl-8-oxo-5,6-dihydrocyclohepta[a]naphthalen-6-yl)acetate?
The canonical SMILES for 2-(4-methoxyphenyl)-2-(1,2,3-trimethoxy-9-methylsulfanyl-8-oxo-5,6-dihydrocyclohepta[a]naphthalen-6-yl)acetate is COc1ccc(C(C(=O)[O-])C2Cc3cc(OC)c(OC)c(OC)c3-c3ccc(SC)c(=O)cc32)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-2-(1,2,3-trimethoxy-9-methylsulfanyl-8-oxo-5,6-dihydrocyclohepta[a]naphthalen-6-yl)acetate?
The InChIKey is OGNQDKZPEGVHHH-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H28O7S/c1-32-17-8-6-15(7-9-17)25(28(30)31)20-12-16-13-22(33-2)26(34-3)27(35-4)24(16)18-10-11-23(36-5)21(29)14-19(18)20/h6-11,13-14,20,25H,12H2,1-5H3,(H,30,31)/p-1.
What are the key properties of 2-(4-methoxyphenyl)-2-(1,2,3-trimethoxy-9-methylsulfanyl-8-oxo-5,6-dihydrocyclohepta[a]naphthalen-6-yl)acetate?
2-(4-methoxyphenyl)-2-(1,2,3-trimethoxy-9-methylsulfanyl-8-oxo-5,6-dihydrocyclohepta[a]naphthalen-6-yl)acetate has a molecular weight of 507.58 g/mol, XLogP of 3.64, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-2-(1,2,3-trimethoxy-9-methylsulfanyl-8-oxo-5,6-dihydrocyclohepta[a]naphthalen-6-yl)acetate is sourced from PubChem (CID 57363317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).