[(3aS,7aS)-4-ethoxycarbothioylsulfanyl-6,6,7a-trimethyl-3-(5-oxohex-1-enylidene)-1,2,3a,4,5,7-hexahydroinden-2-yl] acetate

C23H34O4S2 — CID 101387524

IUPAC[(3aS,7aS)-4-ethoxycarbothioylsulfanyl-6,6,7a-trimethyl-3-(5-oxohex-1-enylidene)-1,2,3a,4,5,7-hexahydroinden-2-yl] acetate
SMILESCCOC(=S)SC1CC(C)(C)C[C@@]2(C)CC(OC(C)=O)C(=C=CCCC(C)=O)[C@@H]12
InChIInChI=1S/C23H34O4S2/c1-7-26-21(28)29-19-13-22(4,5)14-23(6)12-18(27-16(3)25)17(20(19)23)11-9-8-10-15(2)24/h9,18-20H,7-8,10,12-14H2,1-6H3/t11?,18?,19?,20-,23+/m0/s1
InChIKeyACTIVKGGINHVIA-APAINTLYSA-N
MW438.66 g/mol
LogP5.64
Rot. Bonds6

About [(3aS,7aS)-4-ethoxycarbothioylsulfanyl-6,6,7a-trimethyl-3-(5-oxohex-1-enylidene)-1,2,3a,4,5,7-hexahydroinden-2-yl] acetate

[(3aS,7aS)-4-ethoxycarbothioylsulfanyl-6,6,7a-trimethyl-3-(5-oxohex-1-enylidene)-1,2,3a,4,5,7-hexahydroinden-2-yl] acetate (PubChem CID 101387524) has the molecular formula C23H34O4S2 and a molecular weight of 438.66 g/mol. Its IUPAC name is [(3aS,7aS)-4-ethoxycarbothioylsulfanyl-6,6,7a-trimethyl-3-(5-oxohex-1-enylidene)-1,2,3a,4,5,7-hexahydroinden-2-yl] acetate.

Molecular Properties

Compound Name[(3aS,7aS)-4-ethoxycarbothioylsulfanyl-6,6,7a-trimethyl-3-(5-oxohex-1-enylidene)-1,2,3a,4,5,7-hexahydroinden-2-yl] acetate
PubChem CID101387524
Molecular FormulaC23H34O4S2
Molecular Weight438.66 g/mol
Exact Mass438.19
IUPAC Name[(3aS,7aS)-4-ethoxycarbothioylsulfanyl-6,6,7a-trimethyl-3-(5-oxohex-1-enylidene)-1,2,3a,4,5,7-hexahydroinden-2-yl] acetate
SMILESCCOC(=S)SC1CC(C)(C)C[C@@]2(C)CC(OC(C)=O)C(=C=CCCC(C)=O)[C@@H]12
InChIInChI=1S/C23H34O4S2/c1-7-26-21(28)29-19-13-22(4,5)14-23(6)12-18(27-16(3)25)17(20(19)23)11-9-8-10-15(2)24/h9,18-20H,7-8,10,12-14H2,1-6H3/t11?,18?,19?,20-,23+/m0/s1
InChIKeyACTIVKGGINHVIA-APAINTLYSA-N
XLogP5.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.66
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze [(3aS,7aS)-4-ethoxycarbothioylsulfanyl-6,6,7a-trimethyl-3-(5-oxohex-1-enylidene)-1,2,3a,4,5,7-hexahydroinden-2-yl] acetate with MolForge

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Related Compounds

diethyl 2-[3-[(3aS,7aS)-2-acetyloxy-7-ethoxycarbothioylsulfanyl-3a,5,5-trimethyl-2,3,4,6,7,7a-hexahydroinden-1-ylidene]-2-methylprop-2-enyl]propanedioate
CID 101387507
[(3aS,7aS)-6,6,7a-trimethyl-3-(2-methyl-5-oxohex-1-enylidene)-1,2,3a,4,5,7-hexahydroinden-2-yl] acetate
CID 101387508
diethyl 2-[(1R,2S)-2-ethoxycarbothioylsulfanyl-6,6-dimethyl-4,8-dioxaspiro[2.5]octan-1-yl]propanedioate
CID 101030366
cis-dimethyl (2S,3R)-2-ethoxycarbothioylsulfanyl-3-(2-ethoxy-2-oxoethyl)cyclobutane-1,1-dicarboxylate
CID 15530646
ethyl 2-[(1R,5S)-5-acetyloxy-4-methylcyclohex-3-en-1-yl]-2-methylcyclopropane-1-carboxylate
CID 167244113
[(2S,5R,8R,9S,10S,13S,14S,17S)-2-ethoxycarbothioylsulfanyl-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 99574592
[(2R,5S,8R,9S,10S,13S,14S,17S)-2-ethoxycarbothioylsulfanyl-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 99574588
trans-dimethyl (2R,3R)-3-(2-cyclopropyl-2-oxoethyl)-2-ethoxycarbothioylsulfanylcyclobutane-1,1-dicarboxylate
CID 101084618
(3-hydroxy-3,5,5-trimethylcyclohexyl) acetate
CID 143263923
O-ethyl [(3aR,7aR)-7a-methyl-1-oxo-3-propan-2-yl-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]sulfanylmethanethioate
CID 11243949
O-ethyl (5,5,7'-trimethyl-2'-oxospiro[1,3-dioxane-2,9'-tricyclo[5.4.3.01,8]tetradecane]-6'-yl)sulfanylmethanethioate
CID 101231756
ethyl (4S,4aS,7Z,8Z)-4,10a-dimethyl-7-(4-methylpent-4-enylidene)-3-oxo-1,2,4a,5,6,10-hexahydrobenzo[8]annulene-4-carboxylate
CID 10522418

Frequently Asked Questions

What is the IUPAC name of [(3aS,7aS)-4-ethoxycarbothioylsulfanyl-6,6,7a-trimethyl-3-(5-oxohex-1-enylidene)-1,2,3a,4,5,7-hexahydroinden-2-yl] acetate?
The IUPAC name of [(3aS,7aS)-4-ethoxycarbothioylsulfanyl-6,6,7a-trimethyl-3-(5-oxohex-1-enylidene)-1,2,3a,4,5,7-hexahydroinden-2-yl] acetate (CID 101387524) is [(3aS,7aS)-4-ethoxycarbothioylsulfanyl-6,6,7a-trimethyl-3-(5-oxohex-1-enylidene)-1,2,3a,4,5,7-hexahydroinden-2-yl] acetate.
What is the SMILES notation for [(3aS,7aS)-4-ethoxycarbothioylsulfanyl-6,6,7a-trimethyl-3-(5-oxohex-1-enylidene)-1,2,3a,4,5,7-hexahydroinden-2-yl] acetate?
The canonical SMILES for [(3aS,7aS)-4-ethoxycarbothioylsulfanyl-6,6,7a-trimethyl-3-(5-oxohex-1-enylidene)-1,2,3a,4,5,7-hexahydroinden-2-yl] acetate is CCOC(=S)SC1CC(C)(C)C[C@@]2(C)CC(OC(C)=O)C(=C=CCCC(C)=O)[C@@H]12.
What is the InChIKey of [(3aS,7aS)-4-ethoxycarbothioylsulfanyl-6,6,7a-trimethyl-3-(5-oxohex-1-enylidene)-1,2,3a,4,5,7-hexahydroinden-2-yl] acetate?
The InChIKey is ACTIVKGGINHVIA-APAINTLYSA-N. The full InChI is InChI=1S/C23H34O4S2/c1-7-26-21(28)29-19-13-22(4,5)14-23(6)12-18(27-16(3)25)17(20(19)23)11-9-8-10-15(2)24/h9,18-20H,7-8,10,12-14H2,1-6H3/t11?,18?,19?,20-,23+/m0/s1.
What are the key properties of [(3aS,7aS)-4-ethoxycarbothioylsulfanyl-6,6,7a-trimethyl-3-(5-oxohex-1-enylidene)-1,2,3a,4,5,7-hexahydroinden-2-yl] acetate?
[(3aS,7aS)-4-ethoxycarbothioylsulfanyl-6,6,7a-trimethyl-3-(5-oxohex-1-enylidene)-1,2,3a,4,5,7-hexahydroinden-2-yl] acetate has a molecular weight of 438.66 g/mol, XLogP of 5.64, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,7aS)-4-ethoxycarbothioylsulfanyl-6,6,7a-trimethyl-3-(5-oxohex-1-enylidene)-1,2,3a,4,5,7-hexahydroinden-2-yl] acetate is sourced from PubChem (CID 101387524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).