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

C24H33NO6S — CID 75986993

IUPAC2-[(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
SMILESCC1(C)CCCC2(C)C1CCC1(C)c3c(C(=O)NCC(=O)O)cc(O)cc3S(=O)(=O)CC12
InChIInChI=1S/C24H33NO6S/c1-22(2)7-5-8-23(3)17(22)6-9-24(4)18(23)13-32(30,31)16-11-14(26)10-15(20(16)24)21(29)25-12-19(27)28/h10-11,17-18,26H,5-9,12-13H2,1-4H3,(H,25,29)(H,27,28)
InChIKeyMFUPOQXCKCNFER-UHFFFAOYSA-N
MW463.60 g/mol
LogP3.49
Rot. Bonds3

About 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

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 (PubChem CID 75986993) has the molecular formula C24H33NO6S and a molecular weight of 463.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID75986993
Molecular FormulaC24H33NO6S
Molecular Weight463.60 g/mol
Exact Mass463.20
IUPAC Name2-[(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
SMILESCC1(C)CCCC2(C)C1CCC1(C)c3c(C(=O)NCC(=O)O)cc(O)cc3S(=O)(=O)CC12
InChIInChI=1S/C24H33NO6S/c1-22(2)7-5-8-23(3)17(22)6-9-24(4)18(23)13-32(30,31)16-11-14(26)10-15(20(16)24)21(29)25-12-19(27)28/h10-11,17-18,26H,5-9,12-13H2,1-4H3,(H,25,29)(H,27,28)
InChIKeyMFUPOQXCKCNFER-UHFFFAOYSA-N
XLogP3.49
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.60
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 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 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
(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)-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
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
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,6aS)-4,4,6a,11b-tetramethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-ol
CID 143597170
2-[[(1R,4S,5R,9S,10R,13R)-5,9,13-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]amino]acetic acid
CID 134180066
(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
2-[(1S,2S,4aR,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]acetic acid
CID 812514
1,1,4a,10b-tetramethyl-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]chromene-7,9-diol
CID 75986837
4-[[(6aR,11aR,11bS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl]oxy]-3-amino-4-oxobutanoic acid
CID 58482760

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)CCCC2(C)C1CCC1(C)c3c(C(=O)NCC(=O)O)cc(O)cc3S(=O)(=O)CC12.
What is the InChIKey of 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?
The InChIKey is MFUPOQXCKCNFER-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33NO6S/c1-22(2)7-5-8-23(3)17(22)6-9-24(4)18(23)13-32(30,31)16-11-14(26)10-15(20(16)24)21(29)25-12-19(27)28/h10-11,17-18,26H,5-9,12-13H2,1-4H3,(H,25,29)(H,27,28).
What are the key properties of 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?
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 has a molecular weight of 463.60 g/mol, XLogP of 3.49, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 75986993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).