phosphono 2-[(2R,3R,5S,6R)-1,2,3,4,5,6-hexahydroxycyclohexyl]-2,3-dihydroxypropanoate

C9H17O13P — CID 141156822

IUPACphosphono 2-[(2R,3R,5S,6R)-1,2,3,4,5,6-hexahydroxycyclohexyl]-2,3-dihydroxypropanoate
SMILESO=C(OP(=O)(O)O)C(O)(CO)C1(O)[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O
InChIInChI=1S/C9H17O13P/c10-1-8(17,7(16)22-23(19,20)21)9(18)5(14)3(12)2(11)4(13)6(9)15/h2-6,10-15,17-18H,1H2,(H2,19,20,21)/t2?,3-,4+,5-,6-,8?,9?/m1/s1
InChIKeyGSLSKZZGQOIKRZ-UBADWUOZSA-N
MW364.20 g/mol
LogP-6.11
Rot. Bonds4

About phosphono 2-[(2R,3R,5S,6R)-1,2,3,4,5,6-hexahydroxycyclohexyl]-2,3-dihydroxypropanoate

phosphono 2-[(2R,3R,5S,6R)-1,2,3,4,5,6-hexahydroxycyclohexyl]-2,3-dihydroxypropanoate (PubChem CID 141156822) has the molecular formula C9H17O13P and a molecular weight of 364.20 g/mol. Its IUPAC name is phosphono 2-[(2R,3R,5S,6R)-1,2,3,4,5,6-hexahydroxycyclohexyl]-2,3-dihydroxypropanoate.

Molecular Properties

Compound Namephosphono 2-[(2R,3R,5S,6R)-1,2,3,4,5,6-hexahydroxycyclohexyl]-2,3-dihydroxypropanoate
PubChem CID141156822
Molecular FormulaC9H17O13P
Molecular Weight364.20 g/mol
Exact Mass364.04
IUPAC Namephosphono 2-[(2R,3R,5S,6R)-1,2,3,4,5,6-hexahydroxycyclohexyl]-2,3-dihydroxypropanoate
SMILESO=C(OP(=O)(O)O)C(O)(CO)C1(O)[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O
InChIInChI=1S/C9H17O13P/c10-1-8(17,7(16)22-23(19,20)21)9(18)5(14)3(12)2(11)4(13)6(9)15/h2-6,10-15,17-18H,1H2,(H2,19,20,21)/t2?,3-,4+,5-,6-,8?,9?/m1/s1
InChIKeyGSLSKZZGQOIKRZ-UBADWUOZSA-N
XLogP-6.11
TPSA245.67 Ų
H-Bond Donors10
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500364.20
LogP ≤ 5-6.11
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phosphono 2-[(2R,3R,5S,6R)-1,2,3,4,5,6-hexahydroxycyclohexyl]-2,3-dihydroxypropanoate?
The IUPAC name of phosphono 2-[(2R,3R,5S,6R)-1,2,3,4,5,6-hexahydroxycyclohexyl]-2,3-dihydroxypropanoate (CID 141156822) is phosphono 2-[(2R,3R,5S,6R)-1,2,3,4,5,6-hexahydroxycyclohexyl]-2,3-dihydroxypropanoate.
What is the SMILES notation for phosphono 2-[(2R,3R,5S,6R)-1,2,3,4,5,6-hexahydroxycyclohexyl]-2,3-dihydroxypropanoate?
The canonical SMILES for phosphono 2-[(2R,3R,5S,6R)-1,2,3,4,5,6-hexahydroxycyclohexyl]-2,3-dihydroxypropanoate is O=C(OP(=O)(O)O)C(O)(CO)C1(O)[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O.
What is the InChIKey of phosphono 2-[(2R,3R,5S,6R)-1,2,3,4,5,6-hexahydroxycyclohexyl]-2,3-dihydroxypropanoate?
The InChIKey is GSLSKZZGQOIKRZ-UBADWUOZSA-N. The full InChI is InChI=1S/C9H17O13P/c10-1-8(17,7(16)22-23(19,20)21)9(18)5(14)3(12)2(11)4(13)6(9)15/h2-6,10-15,17-18H,1H2,(H2,19,20,21)/t2?,3-,4+,5-,6-,8?,9?/m1/s1.
What are the key properties of phosphono 2-[(2R,3R,5S,6R)-1,2,3,4,5,6-hexahydroxycyclohexyl]-2,3-dihydroxypropanoate?
phosphono 2-[(2R,3R,5S,6R)-1,2,3,4,5,6-hexahydroxycyclohexyl]-2,3-dihydroxypropanoate has a molecular weight of 364.20 g/mol, XLogP of -6.11, 4 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for phosphono 2-[(2R,3R,5S,6R)-1,2,3,4,5,6-hexahydroxycyclohexyl]-2,3-dihydroxypropanoate is sourced from PubChem (CID 141156822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).