dipropan-2-yl (1R,5R,6R,7S)-2,2-dioxo-2λ6-thiabicyclo[3.2.0]heptane-6,7-dicarboxylate

C14H22O6S — CID 10358502

IUPACdipropan-2-yl (1R,5R,6R,7S)-2,2-dioxo-2λ6-thiabicyclo[3.2.0]heptane-6,7-dicarboxylate
SMILESCC(C)OC(=O)[C@@H]1[C@H]2CCS(=O)(=O)[C@H]2[C@@H]1C(=O)OC(C)C
InChIInChI=1S/C14H22O6S/c1-7(2)19-13(15)10-9-5-6-21(17,18)12(9)11(10)14(16)20-8(3)4/h7-12H,5-6H2,1-4H3/t9-,10-,11-,12-/m1/s1
InChIKeyZINRCQRCJFQEDA-DDHJBXDOSA-N
MW318.39 g/mol
LogP0.94
Rot. Bonds4

About dipropan-2-yl (1R,5R,6R,7S)-2,2-dioxo-2λ6-thiabicyclo[3.2.0]heptane-6,7-dicarboxylate

dipropan-2-yl (1R,5R,6R,7S)-2,2-dioxo-2λ6-thiabicyclo[3.2.0]heptane-6,7-dicarboxylate (PubChem CID 10358502) has the molecular formula C14H22O6S and a molecular weight of 318.39 g/mol. Its IUPAC name is dipropan-2-yl (1R,5R,6R,7S)-2,2-dioxo-2λ6-thiabicyclo[3.2.0]heptane-6,7-dicarboxylate.

Molecular Properties

Compound Namedipropan-2-yl (1R,5R,6R,7S)-2,2-dioxo-2λ6-thiabicyclo[3.2.0]heptane-6,7-dicarboxylate
PubChem CID10358502
Molecular FormulaC14H22O6S
Molecular Weight318.39 g/mol
Exact Mass318.11
IUPAC Namedipropan-2-yl (1R,5R,6R,7S)-2,2-dioxo-2λ6-thiabicyclo[3.2.0]heptane-6,7-dicarboxylate
SMILESCC(C)OC(=O)[C@@H]1[C@H]2CCS(=O)(=O)[C@H]2[C@@H]1C(=O)OC(C)C
InChIInChI=1S/C14H22O6S/c1-7(2)19-13(15)10-9-5-6-21(17,18)12(9)11(10)14(16)20-8(3)4/h7-12H,5-6H2,1-4H3/t9-,10-,11-,12-/m1/s1
InChIKeyZINRCQRCJFQEDA-DDHJBXDOSA-N
XLogP0.94
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.39
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze dipropan-2-yl (1R,5R,6R,7S)-2,2-dioxo-2λ6-thiabicyclo[3.2.0]heptane-6,7-dicarboxylate with MolForge

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Related Compounds

dimethyl (1S,5R,6S,7R)-3,3-dioxo-3lambda6-thiabicyclo[3.2.0]heptane-6,7-dicarboxylate
CID 337655
Dimethyl 3,3-dioxo-3lambda6-thiabicyclo[3.2.0]heptane-6,7-dicarboxylate
CID 3890435
(1S,2R,6R,7R)-3,3-dioxo-9-oxa-3lambda6-thiatricyclo[5.3.0.02,6]decan-8-one
CID 10330483
dimethyl (1R,5R,6R,7S)-2,2-dioxo-2lambda6-thiabicyclo[3.2.0]heptane-6,7-dicarboxylate
CID 10355335
dimethyl (1R,5S,6R,7R)-3,3-dioxo-3lambda6-thiabicyclo[3.2.0]heptane-6,7-dicarboxylate
CID 12914640
diethyl (1R,5R,6R,7S)-2,2-dioxo-2lambda6-thiabicyclo[3.2.0]heptane-6,7-dicarboxylate
CID 10401958
3,3-Dimethyl-2,2,6-trioxo-2lambda6-thiabicyclo[3.2.0]heptane-4-carboxylate
CID 74600399
dimethyl (1S,5R,6R,7S)-3,3-dioxo-3lambda6-thiabicyclo[3.2.0]heptane-6,7-dicarboxylate
CID 92529308
dimethyl (1R,5R,6R,7S)-3,3-dioxo-3lambda6-thiabicyclo[3.2.0]heptane-6,7-dicarboxylate
CID 92529309
dimethyl (1R,5R,6R,7R)-3,3-dioxo-3lambda6-thiabicyclo[3.2.0]heptane-6,7-dicarboxylate
CID 92529310
Ethyl 4-(1,1-dioxothiolan-3-yl)-4-oxobutanoate
CID 115337143

Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl (1R,5R,6R,7S)-2,2-dioxo-2λ6-thiabicyclo[3.2.0]heptane-6,7-dicarboxylate?
The IUPAC name of dipropan-2-yl (1R,5R,6R,7S)-2,2-dioxo-2λ6-thiabicyclo[3.2.0]heptane-6,7-dicarboxylate (CID 10358502) is dipropan-2-yl (1R,5R,6R,7S)-2,2-dioxo-2λ6-thiabicyclo[3.2.0]heptane-6,7-dicarboxylate.
What is the SMILES notation for dipropan-2-yl (1R,5R,6R,7S)-2,2-dioxo-2λ6-thiabicyclo[3.2.0]heptane-6,7-dicarboxylate?
The canonical SMILES for dipropan-2-yl (1R,5R,6R,7S)-2,2-dioxo-2λ6-thiabicyclo[3.2.0]heptane-6,7-dicarboxylate is CC(C)OC(=O)[C@@H]1[C@H]2CCS(=O)(=O)[C@H]2[C@@H]1C(=O)OC(C)C.
What is the InChIKey of dipropan-2-yl (1R,5R,6R,7S)-2,2-dioxo-2λ6-thiabicyclo[3.2.0]heptane-6,7-dicarboxylate?
The InChIKey is ZINRCQRCJFQEDA-DDHJBXDOSA-N. The full InChI is InChI=1S/C14H22O6S/c1-7(2)19-13(15)10-9-5-6-21(17,18)12(9)11(10)14(16)20-8(3)4/h7-12H,5-6H2,1-4H3/t9-,10-,11-,12-/m1/s1.
What are the key properties of dipropan-2-yl (1R,5R,6R,7S)-2,2-dioxo-2λ6-thiabicyclo[3.2.0]heptane-6,7-dicarboxylate?
dipropan-2-yl (1R,5R,6R,7S)-2,2-dioxo-2λ6-thiabicyclo[3.2.0]heptane-6,7-dicarboxylate has a molecular weight of 318.39 g/mol, XLogP of 0.94, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl (1R,5R,6R,7S)-2,2-dioxo-2λ6-thiabicyclo[3.2.0]heptane-6,7-dicarboxylate is sourced from PubChem (CID 10358502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).