CID 89271962

C16H19BO7 — CID 89271962

IUPAC—
SMILES[B]c1ccc([C@@H]2OC(COC(C)=O)[C@@H](OC(C)=O)C(O)C2O)cc1
InChIInChI=1S/C16H19BO7/c1-8(18)22-7-12-16(23-9(2)19)14(21)13(20)15(24-12)10-3-5-11(17)6-4-10/h3-6,12-16,20-21H,7H2,1-2H3/t12?,13?,14?,15-,16+/m0/s1
InChIKeyGOFATNYYGIZICQ-AVYBUENTSA-N
MW334.13 g/mol
LogP-0.86
Rot. Bonds4

About CID 89271962

CID 89271962 (PubChem CID 89271962) has the molecular formula C16H19BO7 and a molecular weight of 334.13 g/mol.

Molecular Properties

Compound NameCID 89271962
PubChem CID89271962
Molecular FormulaC16H19BO7
Molecular Weight334.13 g/mol
Exact Mass334.12
IUPAC Name—
SMILES[B]c1ccc([C@@H]2OC(COC(C)=O)[C@@H](OC(C)=O)C(O)C2O)cc1
InChIInChI=1S/C16H19BO7/c1-8(18)22-7-12-16(23-9(2)19)14(21)13(20)15(24-12)10-3-5-11(17)6-4-10/h3-6,12-16,20-21H,7H2,1-2H3/t12?,13?,14?,15-,16+/m0/s1
InChIKeyGOFATNYYGIZICQ-AVYBUENTSA-N
XLogP-0.86
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.13
LogP ≤ 5-0.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3-acetyloxy-4,5-dihydroxy-6-phenyloxan-2-yl)methyl acetate
CID 123856643
[3-acetyloxy-4,5-dihydroxy-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-2-yl]methyl acetate
CID 123839028
4-[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]benzenediazonium
CID 101272024
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-phenyloxan-2-yl]methyl acetate
CID 14237836
[(2R,3S,4R,5S)-3-acetyloxy-6-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-4,5-dihydroxyoxan-2-yl]methyl acetate
CID 86697588
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-(4-ethynylphenyl)-3-hydroxyoxan-2-yl]methyl acetate
CID 134570358
[(5S)-3-acetyloxy-4,6-dihydroxy-5-methyloxan-2-yl]methyl acetate
CID 121245910
[(2R,3S,4R)-3,5-diacetyloxy-4-hydroxyoxolan-2-yl]methyl acetate
CID 141190412
[(2S,3R,4S,5R,6S)-4,5-diacetyloxy-6-(4-chlorophenyl)-3-methyloxan-2-yl]methyl acetate
CID 158628876
[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350
(3,4-diacetyloxy-5-hydroxy-6-phenylsulfanyloxan-2-yl)methyl acetate
CID 73077808
[(3S,5S,6R)-3,4,5-triacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 118895544

Frequently Asked Questions

What is the IUPAC name of CID 89271962?
The IUPAC name of CID 89271962 (CID 89271962) is not available.
What is the SMILES notation for CID 89271962?
The canonical SMILES for CID 89271962 is [B]c1ccc([C@@H]2OC(COC(C)=O)[C@@H](OC(C)=O)C(O)C2O)cc1.
What is the InChIKey of CID 89271962?
The InChIKey is GOFATNYYGIZICQ-AVYBUENTSA-N. The full InChI is InChI=1S/C16H19BO7/c1-8(18)22-7-12-16(23-9(2)19)14(21)13(20)15(24-12)10-3-5-11(17)6-4-10/h3-6,12-16,20-21H,7H2,1-2H3/t12?,13?,14?,15-,16+/m0/s1.
What are the key properties of CID 89271962?
CID 89271962 has a molecular weight of 334.13 g/mol, XLogP of -0.86, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89271962 is sourced from PubChem (CID 89271962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).