2-hexanoyloxypropan-2-yl (2S,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C17H27NO7S — CID 54483585

IUPAC2-hexanoyloxypropan-2-yl (2S,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCCCCCC(=O)OC(C)(C)OC(=O)[C@@H]1N2C(=O)C[C@H]2S(=O)(=O)C1(C)C
InChIInChI=1S/C17H27NO7S/c1-6-7-8-9-13(20)24-17(4,5)25-15(21)14-16(2,3)26(22,23)12-10-11(19)18(12)14/h12,14H,6-10H2,1-5H3/t12-,14+/m1/s1
InChIKeyXQSWHDCETTWOND-OCCSQVGLSA-N
MW389.47 g/mol
LogP1.52
Rot. Bonds7

About 2-hexanoyloxypropan-2-yl (2S,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

2-hexanoyloxypropan-2-yl (2S,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 54483585) has the molecular formula C17H27NO7S and a molecular weight of 389.47 g/mol. Its IUPAC name is 2-hexanoyloxypropan-2-yl (2S,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Name2-hexanoyloxypropan-2-yl (2S,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID54483585
Molecular FormulaC17H27NO7S
Molecular Weight389.47 g/mol
Exact Mass389.15
IUPAC Name2-hexanoyloxypropan-2-yl (2S,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCCCCCC(=O)OC(C)(C)OC(=O)[C@@H]1N2C(=O)C[C@H]2S(=O)(=O)C1(C)C
InChIInChI=1S/C17H27NO7S/c1-6-7-8-9-13(20)24-17(4,5)25-15(21)14-16(2,3)26(22,23)12-10-11(19)18(12)14/h12,14H,6-10H2,1-5H3/t12-,14+/m1/s1
InChIKeyXQSWHDCETTWOND-OCCSQVGLSA-N
XLogP1.52
TPSA107.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-hexanoyloxypropan-2-yl (2S,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

6-[[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethoxy]-6-oxohexanoic acid
CID 13343977
hexanoyloxymethyl (2S,3R,5R)-3-(acetyloxymethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 22814943
sodium 4-[[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethoxy]-4-oxobutanoate
CID 23722491
(2S,3S)-2-[[(2R,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]amino]-3-methylpentanoic acid
CID 126417500
acetyloxymethyl (2S,3R,5R)-3-(acetyloxymethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 22814938
(2S,3S,5S)-3-[(4,5-dibutyltriazol-1-yl)methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70430647
(2S,5R,6R)-3,3-dimethyl-6-[(1S)-2-methyl-1-undecanoyloxypropyl]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 54155464
1-(2-methylpentanoyloxy)ethyl (2S,3R,5R)-3-(acetyloxymethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 22814912
tert-butyl octacosanoate
CID 174872722
2-(dihydroxyamino)butan-2-yl octadecanoate
CID 87454646
benzhydryl (2S,3S,5R)-3-(bromomethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70530749
butane;tert-butyl nonanoate
CID 175191905

Frequently Asked Questions

What is the IUPAC name of 2-hexanoyloxypropan-2-yl (2S,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of 2-hexanoyloxypropan-2-yl (2S,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 54483585) is 2-hexanoyloxypropan-2-yl (2S,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for 2-hexanoyloxypropan-2-yl (2S,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for 2-hexanoyloxypropan-2-yl (2S,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CCCCCC(=O)OC(C)(C)OC(=O)[C@@H]1N2C(=O)C[C@H]2S(=O)(=O)C1(C)C.
What is the InChIKey of 2-hexanoyloxypropan-2-yl (2S,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is XQSWHDCETTWOND-OCCSQVGLSA-N. The full InChI is InChI=1S/C17H27NO7S/c1-6-7-8-9-13(20)24-17(4,5)25-15(21)14-16(2,3)26(22,23)12-10-11(19)18(12)14/h12,14H,6-10H2,1-5H3/t12-,14+/m1/s1.
What are the key properties of 2-hexanoyloxypropan-2-yl (2S,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
2-hexanoyloxypropan-2-yl (2S,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 389.47 g/mol, XLogP of 1.52, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexanoyloxypropan-2-yl (2S,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 54483585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).