CID 164998265

C28H53BLiO15P2 — CID 164998265

IUPAC—
SMILESCCOC(=O)C(OC[C@H]1OC(OC)[C@@H]2OC(C)(C)O[C@H]12)P(C)(C)=O.COC1O[C@H](COC(CO)P(C)(C)=O)[C@H]2OC(C)(C)O[C@@H]12.[B].[H-].[Li+]
InChIInChI=1S/C15H27O8P.C13H25O7P.B.Li.H/c1-7-19-12(16)14(24(5,6)17)20-8-9-10-11(13(18-4)21-9)23-15(2,3)22-10;1-13(2)19-10-8(18-12(16-3)11(10)20-13)7-17-9(6-14)21(4,5)15;;;/h9-11,13-14H,7-8H2,1-6H3;8-12,14H,6-7H2,1-5H3;;;/q;;;+1;-1/t9-,10-,11-,13?,14?;8-,9?,10-,11-,12?;;;/m11.../s1
InChIKeyBEHMZXJLCHCJRD-FJWMBDMPSA-N
MW709.42 g/mol
LogP-1.02
Rot. Bonds13

About CID 164998265

CID 164998265 (PubChem CID 164998265) has the molecular formula C28H53BLiO15P2 and a molecular weight of 709.42 g/mol.

Molecular Properties

Compound NameCID 164998265
PubChem CID164998265
Molecular FormulaC28H53BLiO15P2
Molecular Weight709.42 g/mol
Exact Mass709.31
IUPAC Name—
SMILESCCOC(=O)C(OC[C@H]1OC(OC)[C@@H]2OC(C)(C)O[C@H]12)P(C)(C)=O.COC1O[C@H](COC(CO)P(C)(C)=O)[C@H]2OC(C)(C)O[C@@H]12.[B].[H-].[Li+]
InChIInChI=1S/C15H27O8P.C13H25O7P.B.Li.H/c1-7-19-12(16)14(24(5,6)17)20-8-9-10-11(13(18-4)21-9)23-15(2,3)22-10;1-13(2)19-10-8(18-12(16-3)11(10)20-13)7-17-9(6-14)21(4,5)15;;;/h9-11,13-14H,7-8H2,1-6H3;8-12,14H,6-7H2,1-5H3;;;/q;;;+1;-1/t9-,10-,11-,13?,14?;8-,9?,10-,11-,12?;;;/m11.../s1
InChIKeyBEHMZXJLCHCJRD-FJWMBDMPSA-N
XLogP-1.02
TPSA172.97 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.42
LogP ≤ 5-1.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2-dimethylphosphorylacetate
CID 164998267
(4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)methyl prop-2-enoate
CID 58942936
(3aR,4R,6S,6aS)-6-(diethoxyphosphorylmethyl)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 11110123
[(3aS,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 12696595
[(3aR,4R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 129137009
[(4R)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 123304821
ethyl 2-amino-3-hydroxy-3-(4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)propanoate
CID 20759889
[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl trifluoromethanesulfonate
CID 11371090
[(3aS,4R,6R,7R,7aR)-7-hydroxy-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl 2-methylpropanoate
CID 54372816
propan-2-yl (2R)-3-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-hydroxypropanoate
CID 101172438
(3aR,4R,6S,6aS)-N-ethyl-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide
CID 15539710
(3aS,6R,6aR)-6-(chloromethyl)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 70023469

Frequently Asked Questions

What is the IUPAC name of CID 164998265?
The IUPAC name of CID 164998265 (CID 164998265) is not available.
What is the SMILES notation for CID 164998265?
The canonical SMILES for CID 164998265 is CCOC(=O)C(OC[C@H]1OC(OC)[C@@H]2OC(C)(C)O[C@H]12)P(C)(C)=O.COC1O[C@H](COC(CO)P(C)(C)=O)[C@H]2OC(C)(C)O[C@@H]12.[B].[H-].[Li+].
What is the InChIKey of CID 164998265?
The InChIKey is BEHMZXJLCHCJRD-FJWMBDMPSA-N. The full InChI is InChI=1S/C15H27O8P.C13H25O7P.B.Li.H/c1-7-19-12(16)14(24(5,6)17)20-8-9-10-11(13(18-4)21-9)23-15(2,3)22-10;1-13(2)19-10-8(18-12(16-3)11(10)20-13)7-17-9(6-14)21(4,5)15;;;/h9-11,13-14H,7-8H2,1-6H3;8-12,14H,6-7H2,1-5H3;;;/q;;;+1;-1/t9-,10-,11-,13?,14?;8-,9?,10-,11-,12?;;;/m11.../s1.
What are the key properties of CID 164998265?
CID 164998265 has a molecular weight of 709.42 g/mol, XLogP of -1.02, 13 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164998265 is sourced from PubChem (CID 164998265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).