8-hydroxy-1,1,4a,10b-tetramethyl-6,6-dioxo-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromene-10-carboxylic acid

C22H30O5S — CID 75986916

IUPAC8-hydroxy-1,1,4a,10b-tetramethyl-6,6-dioxo-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromene-10-carboxylic acid
SMILESCC1(C)CCCC2(C)C1CCC1(C)c3c(C(=O)O)cc(O)cc3S(=O)(=O)CC12
InChIInChI=1S/C22H30O5S/c1-20(2)7-5-8-21(3)16(20)6-9-22(4)17(21)12-28(26,27)15-11-13(23)10-14(18(15)22)19(24)25/h10-11,16-17,23H,5-9,12H2,1-4H3,(H,24,25)
InChIKeyQHJJLNPGSQWEGJ-UHFFFAOYSA-N
MW406.54 g/mol
LogP4.38
Rot. Bonds1

About 8-hydroxy-1,1,4a,10b-tetramethyl-6,6-dioxo-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromene-10-carboxylic acid

8-hydroxy-1,1,4a,10b-tetramethyl-6,6-dioxo-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromene-10-carboxylic acid (PubChem CID 75986916) has the molecular formula C22H30O5S and a molecular weight of 406.54 g/mol. Its IUPAC name is 8-hydroxy-1,1,4a,10b-tetramethyl-6,6-dioxo-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromene-10-carboxylic acid.

Molecular Properties

Compound Name8-hydroxy-1,1,4a,10b-tetramethyl-6,6-dioxo-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromene-10-carboxylic acid
PubChem CID75986916
Molecular FormulaC22H30O5S
Molecular Weight406.54 g/mol
Exact Mass406.18
IUPAC Name8-hydroxy-1,1,4a,10b-tetramethyl-6,6-dioxo-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromene-10-carboxylic acid
SMILESCC1(C)CCCC2(C)C1CCC1(C)c3c(C(=O)O)cc(O)cc3S(=O)(=O)CC12
InChIInChI=1S/C22H30O5S/c1-20(2)7-5-8-21(3)16(20)6-9-22(4)17(21)12-28(26,27)15-11-13(23)10-14(18(15)22)19(24)25/h10-11,16-17,23H,5-9,12H2,1-4H3,(H,24,25)
InChIKeyQHJJLNPGSQWEGJ-UHFFFAOYSA-N
XLogP4.38
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.54
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 8-hydroxy-1,1,4a,10b-tetramethyl-6,6-dioxo-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromene-10-carboxylic acid with MolForge

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Related Compounds

2-[(8-hydroxy-1,1,4a,10b-tetramethyl-6,6-dioxo-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromene-10-carbonyl)amino]acetic acid
CID 75986993
tert-butyl 4-[(4aS,4bR,10bR,12aS)-8-hydroxy-1,1,4a,10b-tetramethyl-6,6-dioxo-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromene-10-carbonyl]piperazine-1-carboxylate
CID 86654197
(4aS,4bR,10bR,12aS)-10-methoxycarbonyl-1,1,4a,10b-tetramethyl-6,6-dioxo-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromene-8-carboxylic acid
CID 53240753
10-hydroxy-N-methoxy-1,1,4a,10b-tetramethyl-6,6-dioxo-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromene-8-carboxamide
CID 75987024
(4aS,4bR,10bR,12aS)-1,1,4a,10b-tetramethyl-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromen-8-ol;bis((4aS,4bR,10bR,12aS)-1,1,4a,10b-tetramethyl-6,6-dioxo-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromen-8-ol)
CID 158918229
(4aS,4bR,10bR,12aS)-1,1,4a,10b-tetramethyl-8-[1-(4-methylpiperazin-1-yl)ethenyl]-6,6-dioxo-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromen-10-ol;2-[1-[(4aS,4bR,10bR,12aS)-10-hydroxy-1,1,4a,10b-tetramethyl-6,6-dioxo-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromen-8-yl]ethenylamino]acetic acid;[(4aS,4bR,10bR,12aS)-8-hydroxy-1,1,4a,10b-tetramethyl-6,6-dioxo-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromen-10-yl]-(4-methylpiperazin-1-yl)methanone;[(4aS,4bR,10bR,12aS)-8-hydroxy-1,1,4a,10b-tetramethyl-6,6-dioxo-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromen-10-yl]-piperidin-1-ylmethanone;(4aS,4bR,10bR,12aS)-8-hydroxy-1,1,4a,10b-tetramethyl-6,6-dioxo-N-(2-oxopropyl)-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromene-10-carboxamide
CID 161321982
(4aS,4bR,10bR,12aS)-8-hydroxy-1,1,4a,10b-tetramethyl-6-oxo-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromene-9-carboxylic acid
CID 58294800
1,1,4a,10b-tetramethyl-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]chromene-7,9-diol
CID 75986837
(4aS,6aS)-4,4,6a,11b-tetramethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-ol
CID 143597170
1-[(6aR,11aR,11bS)-9,10-dimethoxy-4,4,6a,11b-tetramethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-7-yl]ethanone
CID 59707436
9-methoxy-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-10-ol
CID 76800032
(4aS,6aR,11aR,11bS)-10-methoxy-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-ol
CID 23725943

Frequently Asked Questions

What is the IUPAC name of 8-hydroxy-1,1,4a,10b-tetramethyl-6,6-dioxo-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromene-10-carboxylic acid?
The IUPAC name of 8-hydroxy-1,1,4a,10b-tetramethyl-6,6-dioxo-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromene-10-carboxylic acid (CID 75986916) is 8-hydroxy-1,1,4a,10b-tetramethyl-6,6-dioxo-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromene-10-carboxylic acid.
What is the SMILES notation for 8-hydroxy-1,1,4a,10b-tetramethyl-6,6-dioxo-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromene-10-carboxylic acid?
The canonical SMILES for 8-hydroxy-1,1,4a,10b-tetramethyl-6,6-dioxo-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromene-10-carboxylic acid is CC1(C)CCCC2(C)C1CCC1(C)c3c(C(=O)O)cc(O)cc3S(=O)(=O)CC12.
What is the InChIKey of 8-hydroxy-1,1,4a,10b-tetramethyl-6,6-dioxo-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromene-10-carboxylic acid?
The InChIKey is QHJJLNPGSQWEGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O5S/c1-20(2)7-5-8-21(3)16(20)6-9-22(4)17(21)12-28(26,27)15-11-13(23)10-14(18(15)22)19(24)25/h10-11,16-17,23H,5-9,12H2,1-4H3,(H,24,25).
What are the key properties of 8-hydroxy-1,1,4a,10b-tetramethyl-6,6-dioxo-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromene-10-carboxylic acid?
8-hydroxy-1,1,4a,10b-tetramethyl-6,6-dioxo-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromene-10-carboxylic acid has a molecular weight of 406.54 g/mol, XLogP of 4.38, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxy-1,1,4a,10b-tetramethyl-6,6-dioxo-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromene-10-carboxylic acid is sourced from PubChem (CID 75986916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).