CID 167659199

C34H62BO11VW- — CID 167659199

IUPAC—
SMILESCOC(C)=O.[B]C1CCC(COC)C1.[CH2-]COCCCC(=O)CCCCOC1OC(COC(C)=O)C(OC(C)=O)C(C)C1C.[CH3-].[CH3-].[V+2].[W]
InChIInChI=1S/C22H37O8.C7H13BO.C3H6O2.2CH3.V.W/c1-6-26-12-9-11-19(25)10-7-8-13-27-22-16(3)15(2)21(29-18(5)24)20(30-22)14-28-17(4)23;1-9-5-6-2-3-7(8)4-6;1-3(4)5-2;;;;/h15-16,20-22H,1,6-14H2,2-5H3;6-7H,2-5H2,1H3;1-2H3;2*1H3;;/q-1;;;2*-1;+2;
InChIKeyVYVKAVYYHAVZBM-UHFFFAOYSA-N
MW892.45 g/mol
LogP5.33
Rot. Bonds16

About CID 167659199

CID 167659199 (PubChem CID 167659199) has the molecular formula C34H62BO11VW- and a molecular weight of 892.45 g/mol.

Molecular Properties

Compound NameCID 167659199
PubChem CID167659199
Molecular FormulaC34H62BO11VW-
Molecular Weight892.45 g/mol
Exact Mass892.33
IUPAC Name—
SMILESCOC(C)=O.[B]C1CCC(COC)C1.[CH2-]COCCCC(=O)CCCCOC1OC(COC(C)=O)C(OC(C)=O)C(C)C1C.[CH3-].[CH3-].[V+2].[W]
InChIInChI=1S/C22H37O8.C7H13BO.C3H6O2.2CH3.V.W/c1-6-26-12-9-11-19(25)10-7-8-13-27-22-16(3)15(2)21(29-18(5)24)20(30-22)14-28-17(4)23;1-9-5-6-2-3-7(8)4-6;1-3(4)5-2;;;;/h15-16,20-22H,1,6-14H2,2-5H3;6-7H,2-5H2,1H3;1-2H3;2*1H3;;/q-1;;;2*-1;+2;
InChIKeyVYVKAVYYHAVZBM-UHFFFAOYSA-N
XLogP5.33
TPSA132.89 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500892.45
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

10-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxydecanoic acid
CID 158748790
[3-acetyloxy-4,5-dimethyl-6-[[3,4,5-trimethyl-6-[5-oxo-5-(sulfanylamino)pentoxy]oxan-2-yl]methylperoxy]oxan-2-yl]methyl acetate
CID 162200363
CID 167703925
CID 167703925
5-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxypentanoic acid;[(3R,4R,6S)-5-acetamido-3,6-diacetyloxy-4-methyloxan-2-yl]methyl acetate;methane
CID 160740893
[3,4,5-triacetyloxy-6-(2-bromoethoxy)oxan-2-yl]methyl acetate
CID 15298074
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-bromoethoxy)oxan-2-yl]methyl acetate
CID 10718565
4-[4-acetyloxy-6-(acetyloxymethyl)-3,5-dimethyloxan-2-yl]oxybutanoic acid
CID 134167078
benzyl 4-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxybutanoate
CID 174343827
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(4-bromobutoxy)oxan-2-yl]methyl acetate
CID 146629301
[(3R,5R)-3,4,5-triacetyloxy-6-(3-hydroxypropoxy)oxan-2-yl]methyl acetate
CID 70911982
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(5-aminopentoxy)oxan-2-yl]methyl acetate
CID 101189145
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-trimethylsilylbutoxy)oxan-2-yl]methyl acetate
CID 10552566

Frequently Asked Questions

What is the IUPAC name of CID 167659199?
The IUPAC name of CID 167659199 (CID 167659199) is not available.
What is the SMILES notation for CID 167659199?
The canonical SMILES for CID 167659199 is COC(C)=O.[B]C1CCC(COC)C1.[CH2-]COCCCC(=O)CCCCOC1OC(COC(C)=O)C(OC(C)=O)C(C)C1C.[CH3-].[CH3-].[V+2].[W].
What is the InChIKey of CID 167659199?
The InChIKey is VYVKAVYYHAVZBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37O8.C7H13BO.C3H6O2.2CH3.V.W/c1-6-26-12-9-11-19(25)10-7-8-13-27-22-16(3)15(2)21(29-18(5)24)20(30-22)14-28-17(4)23;1-9-5-6-2-3-7(8)4-6;1-3(4)5-2;;;;/h15-16,20-22H,1,6-14H2,2-5H3;6-7H,2-5H2,1H3;1-2H3;2*1H3;;/q-1;;;2*-1;+2;.
What are the key properties of CID 167659199?
CID 167659199 has a molecular weight of 892.45 g/mol, XLogP of 5.33, 16 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167659199 is sourced from PubChem (CID 167659199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).