(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

C22H30O4S — CID 58294800

IUPAC(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
SMILESCC1(C)CCC[C@]2(C)[C@H]3CS(=O)c4cc(O)c(C(=O)O)cc4[C@]3(C)CC[C@@H]12
InChIInChI=1S/C22H30O4S/c1-20(2)7-5-8-22(4)17(20)6-9-21(3)14-10-13(19(24)25)15(23)11-16(14)27(26)12-18(21)22/h10-11,17-18,23H,5-9,12H2,1-4H3,(H,24,25)/t17-,18-,21-,22-,27?/m0/s1
InChIKeyZFUKQKIQIHAXLR-FVDPGGJKSA-N
MW390.55 g/mol
LogP4.71
Rot. Bonds1

About (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

(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 (PubChem CID 58294800) has the molecular formula C22H30O4S and a molecular weight of 390.55 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID58294800
Molecular FormulaC22H30O4S
Molecular Weight390.55 g/mol
Exact Mass390.19
IUPAC Name(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
SMILESCC1(C)CCC[C@]2(C)[C@H]3CS(=O)c4cc(O)c(C(=O)O)cc4[C@]3(C)CC[C@@H]12
InChIInChI=1S/C22H30O4S/c1-20(2)7-5-8-22(4)17(20)6-9-21(3)14-10-13(19(24)25)15(23)11-16(14)27(26)12-18(21)22/h10-11,17-18,23H,5-9,12H2,1-4H3,(H,24,25)/t17-,18-,21-,22-,27?/m0/s1
InChIKeyZFUKQKIQIHAXLR-FVDPGGJKSA-N
XLogP4.71
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.55
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (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 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
8-hydroxy-1,1,4a,10b-tetramethyl-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromene-9-carbaldehyde
CID 76744394
(4aS,6aS)-4,4,6a,11b-tetramethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-ol
CID 143597170
1,1,4a,10b-tetramethyl-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]chromene-7,9-diol
CID 75986837
methyl 2,6,6,10-tetramethyl-14-thiatetracyclo[8.6.0.02,7.011,15]hexadeca-11(15),12-diene-13-carboxylate
CID 23265588
(4aR,6aS,6aR,6bR,14aS,14bR)-4,4,6a,6a,10,14b-hexamethyl-1,2,3,4a,5,6,6b,7,8,13,14,14a-dodecahydropicene
CID 162907534
4b,8-dimethyl-2-propan-2-yl-8-(trifluoromethyl)-5,6,7,8a,9,10-hexahydrophenanthrene-3-carboxylic acid
CID 162545241
(4bR,8aR)-4b,8,8-trimethyl-2-prop-1-en-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol
CID 10541071
(4bS)-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-2,3-diol
CID 24746671
(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
3-[(4bR,10aS)-2-(carboxymethyl)-4b,7,7,10a-tetramethyl-6,6a,8,9,10,10b,11,12-octahydro-5H-naphtho[2,1-f]isoquinolin-2-ium-3-yl]propanoic acid
CID 10477693
3-[(2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-1-yl)methyl]-4-hydroxybenzoic acid
CID 72786897

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)CCC[C@]2(C)[C@H]3CS(=O)c4cc(O)c(C(=O)O)cc4[C@]3(C)CC[C@@H]12.
What is the InChIKey of (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?
The InChIKey is ZFUKQKIQIHAXLR-FVDPGGJKSA-N. The full InChI is InChI=1S/C22H30O4S/c1-20(2)7-5-8-22(4)17(20)6-9-21(3)14-10-13(19(24)25)15(23)11-16(14)27(26)12-18(21)22/h10-11,17-18,23H,5-9,12H2,1-4H3,(H,24,25)/t17-,18-,21-,22-,27?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 390.55 g/mol, XLogP of 4.71, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 58294800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).