[(3R,4R,5S,8S)-4-methyl-8-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]-5-phosphonooxynon-1-yn-3-yl] acetate

C18H27O8P — CID 101259401

IUPAC[(3R,4R,5S,8S)-4-methyl-8-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]-5-phosphonooxynon-1-yn-3-yl] acetate
SMILESC#C[C@H](OC(C)=O)[C@@H](C)[C@H](CC[C@H](C)[C@@H]1OC(=O)C=C[C@@H]1C)OP(=O)(O)O
InChIInChI=1S/C18H27O8P/c1-6-15(24-14(5)19)13(4)16(26-27(21,22)23)9-7-11(2)18-12(3)8-10-17(20)25-18/h1,8,10-13,15-16,18H,7,9H2,2-5H3,(H2,21,22,23)/t11-,12-,13+,15-,16-,18-/m0/s1
InChIKeyMGCDTYHZUDUDHF-VRXMZMPVSA-N
MW402.38 g/mol
LogP2.20
Rot. Bonds9

About [(3R,4R,5S,8S)-4-methyl-8-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]-5-phosphonooxynon-1-yn-3-yl] acetate

[(3R,4R,5S,8S)-4-methyl-8-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]-5-phosphonooxynon-1-yn-3-yl] acetate (PubChem CID 101259401) has the molecular formula C18H27O8P and a molecular weight of 402.38 g/mol. Its IUPAC name is [(3R,4R,5S,8S)-4-methyl-8-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]-5-phosphonooxynon-1-yn-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4R,5S,8S)-4-methyl-8-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]-5-phosphonooxynon-1-yn-3-yl] acetate
PubChem CID101259401
Molecular FormulaC18H27O8P
Molecular Weight402.38 g/mol
Exact Mass402.14
IUPAC Name[(3R,4R,5S,8S)-4-methyl-8-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]-5-phosphonooxynon-1-yn-3-yl] acetate
SMILESC#C[C@H](OC(C)=O)[C@@H](C)[C@H](CC[C@H](C)[C@@H]1OC(=O)C=C[C@@H]1C)OP(=O)(O)O
InChIInChI=1S/C18H27O8P/c1-6-15(24-14(5)19)13(4)16(26-27(21,22)23)9-7-11(2)18-12(3)8-10-17(20)25-18/h1,8,10-13,15-16,18H,7,9H2,2-5H3,(H2,21,22,23)/t11-,12-,13+,15-,16-,18-/m0/s1
InChIKeyMGCDTYHZUDUDHF-VRXMZMPVSA-N
XLogP2.20
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.38
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [(3R,4R,5S,8S)-4-methyl-8-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]-5-phosphonooxynon-1-yn-3-yl] acetate with MolForge

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Related Compounds

[(Z,3R,4S,5S,8S)-3-hydroxy-1-iodo-4-methyl-8-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]non-1-en-5-yl] dihydrogen phosphate
CID 10323206
2-cyanoethyl [(3R,4S,5S,8S)-3-hydroxy-4-methyl-8-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]non-1-yn-5-yl] phosphate;triethylazanium
CID 10929352
sodium [(2S,5S,6S,7S,8Z,10Z,12E)-7-hydroxy-6-methyl-2-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]tetradeca-8,10,12-trien-5-yl] hydrogen phosphate
CID 23708617
[(1S,2S)-1-acetyloxy-3-bromo-1-[(2R)-5-oxo-2H-furan-2-yl]propan-2-yl] acetate
CID 11782203
[(E,2S,3R,6S,7S)-3-acetyloxy-6,7-dihydroxy-7-[(2R,3S)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]hept-4-en-2-yl] acetate
CID 163071586
[(E,2R,3R,7S,8R,9R)-8-acetyloxy-9-[(2S,4E,6E,10S,12E,14E)-10-[(E,2R,3R,4S,8R,9R)-3,9-diacetyloxy-8-ethyl-4-methyl-5-oxodec-6-en-2-yl]-3,11-dimethyl-8,16-dioxo-1,9-dioxacyclohexadeca-4,6,12,14-tetraen-2-yl]-3-ethyl-7-methyl-6-oxodec-4-en-2-yl] acetate
CID 15433260
(2R,3S)-2,3-dimethyl-2,3-dihydropyran-6-one
CID 14056133
[2-(3-acetyloxy-1,2-dihydroxyheptyl)-6-oxo-2,3-dihydropyran-3-yl] acetate
CID 75052020
[(1R,2R)-2-hydroxy-2-[(3S)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]-1-phenylethyl] acetate
CID 10379554
[2-(1,4-dihydroxy-3-oxopentyl)-6-oxo-2,3-dihydropyran-3-yl] (E)-2-methylbut-2-enoate
CID 19793633
2-(2-hydroxypropyl)-3-methyl-2,3-dihydropyran-6-one
CID 130145201
(2S,3R)-3-hydroxy-2-methyl-2,3-dihydropyran-6-one
CID 10080412

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5S,8S)-4-methyl-8-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]-5-phosphonooxynon-1-yn-3-yl] acetate?
The IUPAC name of [(3R,4R,5S,8S)-4-methyl-8-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]-5-phosphonooxynon-1-yn-3-yl] acetate (CID 101259401) is [(3R,4R,5S,8S)-4-methyl-8-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]-5-phosphonooxynon-1-yn-3-yl] acetate.
What is the SMILES notation for [(3R,4R,5S,8S)-4-methyl-8-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]-5-phosphonooxynon-1-yn-3-yl] acetate?
The canonical SMILES for [(3R,4R,5S,8S)-4-methyl-8-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]-5-phosphonooxynon-1-yn-3-yl] acetate is C#C[C@H](OC(C)=O)[C@@H](C)[C@H](CC[C@H](C)[C@@H]1OC(=O)C=C[C@@H]1C)OP(=O)(O)O.
What is the InChIKey of [(3R,4R,5S,8S)-4-methyl-8-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]-5-phosphonooxynon-1-yn-3-yl] acetate?
The InChIKey is MGCDTYHZUDUDHF-VRXMZMPVSA-N. The full InChI is InChI=1S/C18H27O8P/c1-6-15(24-14(5)19)13(4)16(26-27(21,22)23)9-7-11(2)18-12(3)8-10-17(20)25-18/h1,8,10-13,15-16,18H,7,9H2,2-5H3,(H2,21,22,23)/t11-,12-,13+,15-,16-,18-/m0/s1.
What are the key properties of [(3R,4R,5S,8S)-4-methyl-8-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]-5-phosphonooxynon-1-yn-3-yl] acetate?
[(3R,4R,5S,8S)-4-methyl-8-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]-5-phosphonooxynon-1-yn-3-yl] acetate has a molecular weight of 402.38 g/mol, XLogP of 2.20, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5S,8S)-4-methyl-8-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]-5-phosphonooxynon-1-yn-3-yl] acetate is sourced from PubChem (CID 101259401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).