methyl 2,6,6,10-tetramethyl-14-thiatetracyclo[8.6.0.02,7.011,15]hexadeca-11(15),12-diene-13-carboxylate

C21H30O2S — CID 23265588

IUPACmethyl 2,6,6,10-tetramethyl-14-thiatetracyclo[8.6.0.02,7.011,15]hexadeca-11(15),12-diene-13-carboxylate
SMILESCOC(=O)c1cc2c(s1)CC1C2(C)CCC2C(C)(C)CCCC21C
InChIInChI=1S/C21H30O2S/c1-19(2)8-6-9-21(4)16(19)7-10-20(3)13-11-15(18(22)23-5)24-14(13)12-17(20)21/h11,16-17H,6-10,12H2,1-5H3
InChIKeyFIXLPZJSZAQKDI-UHFFFAOYSA-N
MW346.54 g/mol
LogP5.59
Rot. Bonds1

About methyl 2,6,6,10-tetramethyl-14-thiatetracyclo[8.6.0.02,7.011,15]hexadeca-11(15),12-diene-13-carboxylate

methyl 2,6,6,10-tetramethyl-14-thiatetracyclo[8.6.0.02,7.011,15]hexadeca-11(15),12-diene-13-carboxylate (PubChem CID 23265588) has the molecular formula C21H30O2S and a molecular weight of 346.54 g/mol. Its IUPAC name is methyl 2,6,6,10-tetramethyl-14-thiatetracyclo[8.6.0.02,7.011,15]hexadeca-11(15),12-diene-13-carboxylate.

Molecular Properties

Compound Namemethyl 2,6,6,10-tetramethyl-14-thiatetracyclo[8.6.0.02,7.011,15]hexadeca-11(15),12-diene-13-carboxylate
PubChem CID23265588
Molecular FormulaC21H30O2S
Molecular Weight346.54 g/mol
Exact Mass346.20
IUPAC Namemethyl 2,6,6,10-tetramethyl-14-thiatetracyclo[8.6.0.02,7.011,15]hexadeca-11(15),12-diene-13-carboxylate
SMILESCOC(=O)c1cc2c(s1)CC1C2(C)CCC2C(C)(C)CCCC21C
InChIInChI=1S/C21H30O2S/c1-19(2)8-6-9-21(4)16(19)7-10-20(3)13-11-15(18(22)23-5)24-14(13)12-17(20)21/h11,16-17H,6-10,12H2,1-5H3
InChIKeyFIXLPZJSZAQKDI-UHFFFAOYSA-N
XLogP5.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.54
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 2,6,6,10-tetramethyl-14-thiatetracyclo[8.6.0.02,7.011,15]hexadeca-11(15),12-diene-13-carboxylate with MolForge

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Related Compounds

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CID 23266700
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CID 143597170
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
8-hydroxy-1,1,4a,10b-tetramethyl-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromene-9-carbaldehyde
CID 76744394
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 (1S,2R,4aS,8aR)-2-hydroxy-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-1-carboxylate
CID 101048562
(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
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
(6aR,11aS,11bS)-9-methoxy-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluorene
CID 58482776
1,1,4a,10b-tetramethyl-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]chromene-7,9-diol
CID 75986837
methyl (1S,4aR,8aR)-5,5,8a-trimethyl-2-oxo-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carboxylate
CID 11391111

Frequently Asked Questions

What is the IUPAC name of methyl 2,6,6,10-tetramethyl-14-thiatetracyclo[8.6.0.02,7.011,15]hexadeca-11(15),12-diene-13-carboxylate?
The IUPAC name of methyl 2,6,6,10-tetramethyl-14-thiatetracyclo[8.6.0.02,7.011,15]hexadeca-11(15),12-diene-13-carboxylate (CID 23265588) is methyl 2,6,6,10-tetramethyl-14-thiatetracyclo[8.6.0.02,7.011,15]hexadeca-11(15),12-diene-13-carboxylate.
What is the SMILES notation for methyl 2,6,6,10-tetramethyl-14-thiatetracyclo[8.6.0.02,7.011,15]hexadeca-11(15),12-diene-13-carboxylate?
The canonical SMILES for methyl 2,6,6,10-tetramethyl-14-thiatetracyclo[8.6.0.02,7.011,15]hexadeca-11(15),12-diene-13-carboxylate is COC(=O)c1cc2c(s1)CC1C2(C)CCC2C(C)(C)CCCC21C.
What is the InChIKey of methyl 2,6,6,10-tetramethyl-14-thiatetracyclo[8.6.0.02,7.011,15]hexadeca-11(15),12-diene-13-carboxylate?
The InChIKey is FIXLPZJSZAQKDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O2S/c1-19(2)8-6-9-21(4)16(19)7-10-20(3)13-11-15(18(22)23-5)24-14(13)12-17(20)21/h11,16-17H,6-10,12H2,1-5H3.
What are the key properties of methyl 2,6,6,10-tetramethyl-14-thiatetracyclo[8.6.0.02,7.011,15]hexadeca-11(15),12-diene-13-carboxylate?
methyl 2,6,6,10-tetramethyl-14-thiatetracyclo[8.6.0.02,7.011,15]hexadeca-11(15),12-diene-13-carboxylate has a molecular weight of 346.54 g/mol, XLogP of 5.59, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,6,6,10-tetramethyl-14-thiatetracyclo[8.6.0.02,7.011,15]hexadeca-11(15),12-diene-13-carboxylate is sourced from PubChem (CID 23265588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).