diethyl (4R,5R)-spiro[1,3-dioxolane-2,3'-2,4-dihydro-1,5-benzodithiepine]-4,5-dicarboxylate

C17H20O6S2 — CID 15440061

IUPACdiethyl (4R,5R)-spiro[1,3-dioxolane-2,3'-2,4-dihydro-1,5-benzodithiepine]-4,5-dicarboxylate
SMILESCCOC(=O)[C@@H]1OC2(CSc3ccccc3SC2)O[C@H]1C(=O)OCC
InChIInChI=1S/C17H20O6S2/c1-3-20-15(18)13-14(16(19)21-4-2)23-17(22-13)9-24-11-7-5-6-8-12(11)25-10-17/h5-8,13-14H,3-4,9-10H2,1-2H3/t13-,14-/m1/s1
InChIKeyALEONKGYTMNTGX-ZIAGYGMSSA-N
MW384.48 g/mol
LogP2.49
Rot. Bonds4

About diethyl (4R,5R)-spiro[1,3-dioxolane-2,3'-2,4-dihydro-1,5-benzodithiepine]-4,5-dicarboxylate

diethyl (4R,5R)-spiro[1,3-dioxolane-2,3'-2,4-dihydro-1,5-benzodithiepine]-4,5-dicarboxylate (PubChem CID 15440061) has the molecular formula C17H20O6S2 and a molecular weight of 384.48 g/mol. Its IUPAC name is diethyl (4R,5R)-spiro[1,3-dioxolane-2,3'-2,4-dihydro-1,5-benzodithiepine]-4,5-dicarboxylate.

Molecular Properties

Compound Namediethyl (4R,5R)-spiro[1,3-dioxolane-2,3'-2,4-dihydro-1,5-benzodithiepine]-4,5-dicarboxylate
PubChem CID15440061
Molecular FormulaC17H20O6S2
Molecular Weight384.48 g/mol
Exact Mass384.07
IUPAC Namediethyl (4R,5R)-spiro[1,3-dioxolane-2,3'-2,4-dihydro-1,5-benzodithiepine]-4,5-dicarboxylate
SMILESCCOC(=O)[C@@H]1OC2(CSc3ccccc3SC2)O[C@H]1C(=O)OCC
InChIInChI=1S/C17H20O6S2/c1-3-20-15(18)13-14(16(19)21-4-2)23-17(22-13)9-24-11-7-5-6-8-12(11)25-10-17/h5-8,13-14H,3-4,9-10H2,1-2H3/t13-,14-/m1/s1
InChIKeyALEONKGYTMNTGX-ZIAGYGMSSA-N
XLogP2.49
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxy-2-phenylsulfanylethanone
CID 14168824
ethyl (4R,5S)-2,2-dimethyl-5-(2-methyl-1-phenylsulfanylpropan-2-yl)-1,3-dioxolane-4-carboxylate
CID 11013190
1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylsulfanylethanone
CID 14464202
Ethyl 2-[2-methyl-4-(phenylsulfanylmethyl)-1,3-dioxolan-2-yl]acetate
CID 140268323
2-[2-Methyl-4-(phenylsulfanylmethyl)-1,3-dioxolan-2-yl]acetic acid
CID 140268324
dimethyl (4S,5S)-2-(benzenesulfonylmethyl)-1,3-dioxolane-4,5-dicarboxylate
CID 11221623
[(5S,6S)-2,2-dimethyl-6-phenylsulfanyl-1,3-dioxepan-5-yl] acetate
CID 11781439
1-(2,2-Dimethyl-1,3-dioxolan-4-yl)-2-phenylsulfanylethanone
CID 14464201
2-Oxo-3-(phenylsulfanyl)oxolane-3,4-diyl diacetate
CID 71347631
(3aR,6R,8aR)-2,2-dimethyl-6-phenylsulfanyl-4,6,7,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]oxepin-8-one
CID 102417672
(3aR,6S,8aR)-2,2-dimethyl-6-phenylsulfanyl-4,6,7,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]oxepin-8-one
CID 102417676
dimethyl (4R,5R)-2-(benzenesulfonylmethyl)-1,3-dioxolane-4,5-dicarboxylate
CID 102505797

Frequently Asked Questions

What is the IUPAC name of diethyl (4R,5R)-spiro[1,3-dioxolane-2,3'-2,4-dihydro-1,5-benzodithiepine]-4,5-dicarboxylate?
The IUPAC name of diethyl (4R,5R)-spiro[1,3-dioxolane-2,3'-2,4-dihydro-1,5-benzodithiepine]-4,5-dicarboxylate (CID 15440061) is diethyl (4R,5R)-spiro[1,3-dioxolane-2,3'-2,4-dihydro-1,5-benzodithiepine]-4,5-dicarboxylate.
What is the SMILES notation for diethyl (4R,5R)-spiro[1,3-dioxolane-2,3'-2,4-dihydro-1,5-benzodithiepine]-4,5-dicarboxylate?
The canonical SMILES for diethyl (4R,5R)-spiro[1,3-dioxolane-2,3'-2,4-dihydro-1,5-benzodithiepine]-4,5-dicarboxylate is CCOC(=O)[C@@H]1OC2(CSc3ccccc3SC2)O[C@H]1C(=O)OCC.
What is the InChIKey of diethyl (4R,5R)-spiro[1,3-dioxolane-2,3'-2,4-dihydro-1,5-benzodithiepine]-4,5-dicarboxylate?
The InChIKey is ALEONKGYTMNTGX-ZIAGYGMSSA-N. The full InChI is InChI=1S/C17H20O6S2/c1-3-20-15(18)13-14(16(19)21-4-2)23-17(22-13)9-24-11-7-5-6-8-12(11)25-10-17/h5-8,13-14H,3-4,9-10H2,1-2H3/t13-,14-/m1/s1.
What are the key properties of diethyl (4R,5R)-spiro[1,3-dioxolane-2,3'-2,4-dihydro-1,5-benzodithiepine]-4,5-dicarboxylate?
diethyl (4R,5R)-spiro[1,3-dioxolane-2,3'-2,4-dihydro-1,5-benzodithiepine]-4,5-dicarboxylate has a molecular weight of 384.48 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (4R,5R)-spiro[1,3-dioxolane-2,3'-2,4-dihydro-1,5-benzodithiepine]-4,5-dicarboxylate is sourced from PubChem (CID 15440061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).