(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

C24H32O6S — CID 53240753

IUPAC(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
SMILESCOC(=O)c1cc(C(=O)O)cc2c1[C@]1(C)CC[C@H]3C(C)(C)CCC[C@]3(C)[C@H]1CS2(=O)=O
InChIInChI=1S/C24H32O6S/c1-22(2)8-6-9-23(3)17(22)7-10-24(4)18(23)13-31(28,29)16-12-14(20(25)26)11-15(19(16)24)21(27)30-5/h11-12,17-18H,6-10,13H2,1-5H3,(H,25,26)/t17-,18+,23-,24+/m0/s1
InChIKeyOCNZHNZSOCITLY-GXKKKHDSSA-N
MW448.58 g/mol
LogP4.46
Rot. Bonds2

About (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

(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 (PubChem CID 53240753) has the molecular formula C24H32O6S and a molecular weight of 448.58 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID53240753
Molecular FormulaC24H32O6S
Molecular Weight448.58 g/mol
Exact Mass448.19
IUPAC Name(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
SMILESCOC(=O)c1cc(C(=O)O)cc2c1[C@]1(C)CC[C@H]3C(C)(C)CCC[C@]3(C)[C@H]1CS2(=O)=O
InChIInChI=1S/C24H32O6S/c1-22(2)8-6-9-23(3)17(22)7-10-24(4)18(23)13-31(28,29)16-12-14(20(25)26)11-15(19(16)24)21(27)30-5/h11-12,17-18H,6-10,13H2,1-5H3,(H,25,26)/t17-,18+,23-,24+/m0/s1
InChIKeyOCNZHNZSOCITLY-GXKKKHDSSA-N
XLogP4.46
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.58
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

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
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
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)-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
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
methyl 2,6,6,10-tetramethyl-14-thiatetracyclo[8.6.0.02,7.011,15]hexadeca-11(15),12-diene-13-carboxylate
CID 23265588
methyl (3S,4aR,4bS,8aS,10aR)-3-hydroxy-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthrene-1-carboxylate
CID 53495560
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
methyl (1S,2R,4aS,8aR)-2-hydroxy-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-1-carboxylate
CID 101048562

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COC(=O)c1cc(C(=O)O)cc2c1[C@]1(C)CC[C@H]3C(C)(C)CCC[C@]3(C)[C@H]1CS2(=O)=O.
What is the InChIKey of (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?
The InChIKey is OCNZHNZSOCITLY-GXKKKHDSSA-N. The full InChI is InChI=1S/C24H32O6S/c1-22(2)8-6-9-23(3)17(22)7-10-24(4)18(23)13-31(28,29)16-12-14(20(25)26)11-15(19(16)24)21(27)30-5/h11-12,17-18H,6-10,13H2,1-5H3,(H,25,26)/t17-,18+,23-,24+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 448.58 g/mol, XLogP of 4.46, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 53240753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).