[(2S,3S,4S)-3-hydroxy-6-methoxy-3-methyl-7-methylidene-5-oxo-2-pentyl-2,4-dihydropyrano[2,3-c]pyrrol-4-yl] methanesulfonate

C16H25NO7S — CID 156757383

IUPAC[(2S,3S,4S)-3-hydroxy-6-methoxy-3-methyl-7-methylidene-5-oxo-2-pentyl-2,4-dihydropyrano[2,3-c]pyrrol-4-yl] methanesulfonate
SMILESC=C1C2=C(C(=O)N1OC)[C@H](OS(C)(=O)=O)[C@@](C)(O)[C@H](CCCCC)O2
InChIInChI=1S/C16H25NO7S/c1-6-7-8-9-11-16(3,19)14(24-25(5,20)21)12-13(23-11)10(2)17(22-4)15(12)18/h11,14,19H,2,6-9H2,1,3-5H3/t11-,14-,16-/m0/s1
InChIKeySDGVGFYAGKEMQO-PJODQICGSA-N
MW375.44 g/mol
LogP1.23
Rot. Bonds7

About [(2S,3S,4S)-3-hydroxy-6-methoxy-3-methyl-7-methylidene-5-oxo-2-pentyl-2,4-dihydropyrano[2,3-c]pyrrol-4-yl] methanesulfonate

[(2S,3S,4S)-3-hydroxy-6-methoxy-3-methyl-7-methylidene-5-oxo-2-pentyl-2,4-dihydropyrano[2,3-c]pyrrol-4-yl] methanesulfonate (PubChem CID 156757383) has the molecular formula C16H25NO7S and a molecular weight of 375.44 g/mol. Its IUPAC name is [(2S,3S,4S)-3-hydroxy-6-methoxy-3-methyl-7-methylidene-5-oxo-2-pentyl-2,4-dihydropyrano[2,3-c]pyrrol-4-yl] methanesulfonate.

Molecular Properties

Compound Name[(2S,3S,4S)-3-hydroxy-6-methoxy-3-methyl-7-methylidene-5-oxo-2-pentyl-2,4-dihydropyrano[2,3-c]pyrrol-4-yl] methanesulfonate
PubChem CID156757383
Molecular FormulaC16H25NO7S
Molecular Weight375.44 g/mol
Exact Mass375.14
IUPAC Name[(2S,3S,4S)-3-hydroxy-6-methoxy-3-methyl-7-methylidene-5-oxo-2-pentyl-2,4-dihydropyrano[2,3-c]pyrrol-4-yl] methanesulfonate
SMILESC=C1C2=C(C(=O)N1OC)[C@H](OS(C)(=O)=O)[C@@](C)(O)[C@H](CCCCC)O2
InChIInChI=1S/C16H25NO7S/c1-6-7-8-9-11-16(3,19)14(24-25(5,20)21)12-13(23-11)10(2)17(22-4)15(12)18/h11,14,19H,2,6-9H2,1,3-5H3/t11-,14-,16-/m0/s1
InChIKeySDGVGFYAGKEMQO-PJODQICGSA-N
XLogP1.23
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.44
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(2S,3S,4S)-3-hydroxy-6-methoxy-3-methyl-7-methylidene-5-oxo-2-pentyl-2,4-dihydropyrano[2,3-c]pyrrol-4-yl] methanesulfonate with MolForge

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Related Compounds

[(2R,3S,4R)-3-hydroxy-6-methoxy-3-methyl-7-methylidene-5-oxo-2-pentyl-2,4-dihydropyrano[2,3-c]pyrrol-4-yl] 4-bromobenzoate
CID 101411016
2-heptyl-3,4,7-trihydroxy-3,7-dimethyl-2,4-dihydrofuro[3,4-b]pyran-5-one
CID 162815841
[(3Z,5E)-5-methoxy-2-methylidenehepta-3,5-dienyl] (3S)-2-hexyl-3-methyl-4-methylidene-5-oxooxolane-3-carboxylate
CID 143515230
ethyl carbamate;4-pentyl-1,3-dioxetan-2-one;urea
CID 175366661
3-hexadecyloxirane-2,2-diol
CID 18949694
S-ethyl (2R,3R,4aR,5R,7aR)-2,3-dimethoxy-2,3-dimethyl-7-oxo-5-undecyl-5,7a-dihydrofuro[3,4-b][1,4]dioxine-4a-carbothioate
CID 11363508
(4R,5S)-2,2,4-trimethyl-3-methylidene-4-nitro-5-pentyloxolane
CID 102328999
3-methylidene-5-pentyloxolan-2-one
CID 10583238
3-hexyl-1-methoxypiperidine-2,6-dione
CID 59172801
(2R,3S)-4-methylidene-5-oxo-2-pentyloxolane-3-carboxylic acid
CID 10954857
(5S)-3-methylidene-5-octyloxolan-2-one
CID 13466845
4-dodecyloxetan-2-one
CID 90110174

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S)-3-hydroxy-6-methoxy-3-methyl-7-methylidene-5-oxo-2-pentyl-2,4-dihydropyrano[2,3-c]pyrrol-4-yl] methanesulfonate?
The IUPAC name of [(2S,3S,4S)-3-hydroxy-6-methoxy-3-methyl-7-methylidene-5-oxo-2-pentyl-2,4-dihydropyrano[2,3-c]pyrrol-4-yl] methanesulfonate (CID 156757383) is [(2S,3S,4S)-3-hydroxy-6-methoxy-3-methyl-7-methylidene-5-oxo-2-pentyl-2,4-dihydropyrano[2,3-c]pyrrol-4-yl] methanesulfonate.
What is the SMILES notation for [(2S,3S,4S)-3-hydroxy-6-methoxy-3-methyl-7-methylidene-5-oxo-2-pentyl-2,4-dihydropyrano[2,3-c]pyrrol-4-yl] methanesulfonate?
The canonical SMILES for [(2S,3S,4S)-3-hydroxy-6-methoxy-3-methyl-7-methylidene-5-oxo-2-pentyl-2,4-dihydropyrano[2,3-c]pyrrol-4-yl] methanesulfonate is C=C1C2=C(C(=O)N1OC)[C@H](OS(C)(=O)=O)[C@@](C)(O)[C@H](CCCCC)O2.
What is the InChIKey of [(2S,3S,4S)-3-hydroxy-6-methoxy-3-methyl-7-methylidene-5-oxo-2-pentyl-2,4-dihydropyrano[2,3-c]pyrrol-4-yl] methanesulfonate?
The InChIKey is SDGVGFYAGKEMQO-PJODQICGSA-N. The full InChI is InChI=1S/C16H25NO7S/c1-6-7-8-9-11-16(3,19)14(24-25(5,20)21)12-13(23-11)10(2)17(22-4)15(12)18/h11,14,19H,2,6-9H2,1,3-5H3/t11-,14-,16-/m0/s1.
What are the key properties of [(2S,3S,4S)-3-hydroxy-6-methoxy-3-methyl-7-methylidene-5-oxo-2-pentyl-2,4-dihydropyrano[2,3-c]pyrrol-4-yl] methanesulfonate?
[(2S,3S,4S)-3-hydroxy-6-methoxy-3-methyl-7-methylidene-5-oxo-2-pentyl-2,4-dihydropyrano[2,3-c]pyrrol-4-yl] methanesulfonate has a molecular weight of 375.44 g/mol, XLogP of 1.23, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S)-3-hydroxy-6-methoxy-3-methyl-7-methylidene-5-oxo-2-pentyl-2,4-dihydropyrano[2,3-c]pyrrol-4-yl] methanesulfonate is sourced from PubChem (CID 156757383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).