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

C28H42O7S2 — CID 101387507

IUPACdiethyl 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
SMILESCCOC(=O)C(CC(C)=C=C1C(OC(C)=O)C[C@]2(C)CC(C)(C)CC(SC(=S)OCC)[C@H]12)C(=O)OCC
InChIInChI=1S/C28H42O7S2/c1-9-32-24(30)20(25(31)33-10-2)13-17(4)12-19-21(35-18(5)29)14-28(8)16-27(6,7)15-22(23(19)28)37-26(36)34-11-3/h20-23H,9-11,13-16H2,1-8H3/t12?,21?,22?,23-,28+/m0/s1
InChIKeyGLOPOBMNOOEUFQ-AYNJCBLUSA-N
MW554.77 g/mol
LogP5.79
Rot. Bonds9

About 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

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 (PubChem CID 101387507) has the molecular formula C28H42O7S2 and a molecular weight of 554.77 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namediethyl 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
PubChem CID101387507
Molecular FormulaC28H42O7S2
Molecular Weight554.77 g/mol
Exact Mass554.24
IUPAC Namediethyl 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
SMILESCCOC(=O)C(CC(C)=C=C1C(OC(C)=O)C[C@]2(C)CC(C)(C)CC(SC(=S)OCC)[C@H]12)C(=O)OCC
InChIInChI=1S/C28H42O7S2/c1-9-32-24(30)20(25(31)33-10-2)13-17(4)12-19-21(35-18(5)29)14-28(8)16-27(6,7)15-22(23(19)28)37-26(36)34-11-3/h20-23H,9-11,13-16H2,1-8H3/t12?,21?,22?,23-,28+/m0/s1
InChIKeyGLOPOBMNOOEUFQ-AYNJCBLUSA-N
XLogP5.79
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.77
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

[(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
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
diethyl 2-[(2-methyl-1,3-dioxolan-2-yl)methyl]propanedioate
CID 131876842
[(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
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
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
ethyl 2-[[3-[[[2-(2-ethoxy-2-oxoethyl)-5-oxopentanoyl]amino]methyl]-3,5,5-trimethylcyclohexyl]carbamoyl]-6-oxohexanoate
CID 89100032
diethyl 2-(5-methylhex-4-enyl)propanedioate
CID 10999682

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C(CC(C)=C=C1C(OC(C)=O)C[C@]2(C)CC(C)(C)CC(SC(=S)OCC)[C@H]12)C(=O)OCC.
What is the InChIKey of 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?
The InChIKey is GLOPOBMNOOEUFQ-AYNJCBLUSA-N. The full InChI is InChI=1S/C28H42O7S2/c1-9-32-24(30)20(25(31)33-10-2)13-17(4)12-19-21(35-18(5)29)14-28(8)16-27(6,7)15-22(23(19)28)37-26(36)34-11-3/h20-23H,9-11,13-16H2,1-8H3/t12?,21?,22?,23-,28+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 554.77 g/mol, XLogP of 5.79, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 101387507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).