ethyl 2-[(3aR,5R,7aS)-5-(1,3-dithiolan-2-yl)-7a-methyl-1-oxo-2,3,3a,4,6,7-hexahydroinden-5-yl]acetate

C17H26O3S2 — CID 134929655

IUPACethyl 2-[(3aR,5R,7aS)-5-(1,3-dithiolan-2-yl)-7a-methyl-1-oxo-2,3,3a,4,6,7-hexahydroinden-5-yl]acetate
SMILESCCOC(=O)C[C@@]1(C2SCCS2)CC[C@]2(C)C(=O)CC[C@@H]2C1
InChIInChI=1S/C17H26O3S2/c1-3-20-14(19)11-17(15-21-8-9-22-15)7-6-16(2)12(10-17)4-5-13(16)18/h12,15H,3-11H2,1-2H3/t12-,16+,17-/m1/s1
InChIKeyGEHSIIWRJNQBRH-OAUYIBNBSA-N
MW342.53 g/mol
LogP3.90
Rot. Bonds4

About ethyl 2-[(3aR,5R,7aS)-5-(1,3-dithiolan-2-yl)-7a-methyl-1-oxo-2,3,3a,4,6,7-hexahydroinden-5-yl]acetate

ethyl 2-[(3aR,5R,7aS)-5-(1,3-dithiolan-2-yl)-7a-methyl-1-oxo-2,3,3a,4,6,7-hexahydroinden-5-yl]acetate (PubChem CID 134929655) has the molecular formula C17H26O3S2 and a molecular weight of 342.53 g/mol. Its IUPAC name is ethyl 2-[(3aR,5R,7aS)-5-(1,3-dithiolan-2-yl)-7a-methyl-1-oxo-2,3,3a,4,6,7-hexahydroinden-5-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3aR,5R,7aS)-5-(1,3-dithiolan-2-yl)-7a-methyl-1-oxo-2,3,3a,4,6,7-hexahydroinden-5-yl]acetate
PubChem CID134929655
Molecular FormulaC17H26O3S2
Molecular Weight342.53 g/mol
Exact Mass342.13
IUPAC Nameethyl 2-[(3aR,5R,7aS)-5-(1,3-dithiolan-2-yl)-7a-methyl-1-oxo-2,3,3a,4,6,7-hexahydroinden-5-yl]acetate
SMILESCCOC(=O)C[C@@]1(C2SCCS2)CC[C@]2(C)C(=O)CC[C@@H]2C1
InChIInChI=1S/C17H26O3S2/c1-3-20-14(19)11-17(15-21-8-9-22-15)7-6-16(2)12(10-17)4-5-13(16)18/h12,15H,3-11H2,1-2H3/t12-,16+,17-/m1/s1
InChIKeyGEHSIIWRJNQBRH-OAUYIBNBSA-N
XLogP3.90
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.53
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[(3aR,5R,7aS)-5-(1,3-dithiolan-2-yl)-7a-methyl-1-oxo-2,3,3a,4,6,7-hexahydroinden-5-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3aR,5R,7aS)-5-(1,3-dithiolan-2-yl)-7a-methyl-1-oxo-2,3,3a,4,6,7-hexahydroinden-5-yl]acetate?
The IUPAC name of ethyl 2-[(3aR,5R,7aS)-5-(1,3-dithiolan-2-yl)-7a-methyl-1-oxo-2,3,3a,4,6,7-hexahydroinden-5-yl]acetate (CID 134929655) is ethyl 2-[(3aR,5R,7aS)-5-(1,3-dithiolan-2-yl)-7a-methyl-1-oxo-2,3,3a,4,6,7-hexahydroinden-5-yl]acetate.
What is the SMILES notation for ethyl 2-[(3aR,5R,7aS)-5-(1,3-dithiolan-2-yl)-7a-methyl-1-oxo-2,3,3a,4,6,7-hexahydroinden-5-yl]acetate?
The canonical SMILES for ethyl 2-[(3aR,5R,7aS)-5-(1,3-dithiolan-2-yl)-7a-methyl-1-oxo-2,3,3a,4,6,7-hexahydroinden-5-yl]acetate is CCOC(=O)C[C@@]1(C2SCCS2)CC[C@]2(C)C(=O)CC[C@@H]2C1.
What is the InChIKey of ethyl 2-[(3aR,5R,7aS)-5-(1,3-dithiolan-2-yl)-7a-methyl-1-oxo-2,3,3a,4,6,7-hexahydroinden-5-yl]acetate?
The InChIKey is GEHSIIWRJNQBRH-OAUYIBNBSA-N. The full InChI is InChI=1S/C17H26O3S2/c1-3-20-14(19)11-17(15-21-8-9-22-15)7-6-16(2)12(10-17)4-5-13(16)18/h12,15H,3-11H2,1-2H3/t12-,16+,17-/m1/s1.
What are the key properties of ethyl 2-[(3aR,5R,7aS)-5-(1,3-dithiolan-2-yl)-7a-methyl-1-oxo-2,3,3a,4,6,7-hexahydroinden-5-yl]acetate?
ethyl 2-[(3aR,5R,7aS)-5-(1,3-dithiolan-2-yl)-7a-methyl-1-oxo-2,3,3a,4,6,7-hexahydroinden-5-yl]acetate has a molecular weight of 342.53 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3aR,5R,7aS)-5-(1,3-dithiolan-2-yl)-7a-methyl-1-oxo-2,3,3a,4,6,7-hexahydroinden-5-yl]acetate is sourced from PubChem (CID 134929655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).