[(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

C16H26IO7P — CID 10323206

IUPAC[(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
SMILESC[C@H]([C@H](CC[C@H](C)[C@@H]1OC(=O)C=C[C@@H]1C)OP(=O)(O)O)[C@@H](O)/C=C\I
InChIInChI=1S/C16H26IO7P/c1-10(16-11(2)5-7-15(19)23-16)4-6-14(24-25(20,21)22)12(3)13(18)8-9-17/h5,7-14,16,18H,4,6H2,1-3H3,(H2,20,21,22)/b9-8-/t10-,11-,12-,13-,14-,16-/m0/s1
InChIKeyPHGGIZOGXIZKCI-UOGQGDIMSA-N
MW488.26 g/mol
LogP2.94
Rot. Bonds9

About [(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

[(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 (PubChem CID 10323206) has the molecular formula C16H26IO7P and a molecular weight of 488.26 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID10323206
Molecular FormulaC16H26IO7P
Molecular Weight488.26 g/mol
Exact Mass488.05
IUPAC Name[(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
SMILESC[C@H]([C@H](CC[C@H](C)[C@@H]1OC(=O)C=C[C@@H]1C)OP(=O)(O)O)[C@@H](O)/C=C\I
InChIInChI=1S/C16H26IO7P/c1-10(16-11(2)5-7-15(19)23-16)4-6-14(24-25(20,21)22)12(3)13(18)8-9-17/h5,7-14,16,18H,4,6H2,1-3H3,(H2,20,21,22)/b9-8-/t10-,11-,12-,13-,14-,16-/m0/s1
InChIKeyPHGGIZOGXIZKCI-UOGQGDIMSA-N
XLogP2.94
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.26
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C[C@H]([C@H](CC[C@H](C)[C@@H]1OC(=O)C=C[C@@H]1C)OP(=O)(O)O)[C@@H](O)/C=C\I.
What is the InChIKey of [(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?
The InChIKey is PHGGIZOGXIZKCI-UOGQGDIMSA-N. The full InChI is InChI=1S/C16H26IO7P/c1-10(16-11(2)5-7-15(19)23-16)4-6-14(24-25(20,21)22)12(3)13(18)8-9-17/h5,7-14,16,18H,4,6H2,1-3H3,(H2,20,21,22)/b9-8-/t10-,11-,12-,13-,14-,16-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 488.26 g/mol, XLogP of 2.94, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 10323206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).