CID 162175791

C17H27BO7 — CID 162175791

IUPAC—
SMILESC[C@@H]1COC2C1O[C@@H](C)[C@@H]2O.[B][C@@H]1OC2C(OC[C@H]2C)[C@H]1OC(C)=O
InChIInChI=1S/C9H13BO4.C8H14O3/c1-4-3-12-7-6(4)14-9(10)8(7)13-5(2)11;1-4-3-10-8-6(9)5(2)11-7(4)8/h4,6-9H,3H2,1-2H3;4-9H,3H2,1-2H3/t4-,6?,7?,8-,9-;4-,5+,6+,7?,8?/m11/s1
InChIKeyJDVTVLJHVUUWJV-WVGDZHJRSA-N
MW354.21 g/mol
LogP0.02
Rot. Bonds1

About CID 162175791

CID 162175791 (PubChem CID 162175791) has the molecular formula C17H27BO7 and a molecular weight of 354.21 g/mol.

Molecular Properties

Compound NameCID 162175791
PubChem CID162175791
Molecular FormulaC17H27BO7
Molecular Weight354.21 g/mol
Exact Mass354.18
IUPAC Name—
SMILESC[C@@H]1COC2C1O[C@@H](C)[C@@H]2O.[B][C@@H]1OC2C(OC[C@H]2C)[C@H]1OC(C)=O
InChIInChI=1S/C9H13BO4.C8H14O3/c1-4-3-12-7-6(4)14-9(10)8(7)13-5(2)11;1-4-3-10-8-6(9)5(2)11-7(4)8/h4,6-9H,3H2,1-2H3;4-9H,3H2,1-2H3/t4-,6?,7?,8-,9-;4-,5+,6+,7?,8?/m11/s1
InChIKeyJDVTVLJHVUUWJV-WVGDZHJRSA-N
XLogP0.02
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.21
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 162175791?
The IUPAC name of CID 162175791 (CID 162175791) is not available.
What is the SMILES notation for CID 162175791?
The canonical SMILES for CID 162175791 is C[C@@H]1COC2C1O[C@@H](C)[C@@H]2O.[B][C@@H]1OC2C(OC[C@H]2C)[C@H]1OC(C)=O.
What is the InChIKey of CID 162175791?
The InChIKey is JDVTVLJHVUUWJV-WVGDZHJRSA-N. The full InChI is InChI=1S/C9H13BO4.C8H14O3/c1-4-3-12-7-6(4)14-9(10)8(7)13-5(2)11;1-4-3-10-8-6(9)5(2)11-7(4)8/h4,6-9H,3H2,1-2H3;4-9H,3H2,1-2H3/t4-,6?,7?,8-,9-;4-,5+,6+,7?,8?/m11/s1.
What are the key properties of CID 162175791?
CID 162175791 has a molecular weight of 354.21 g/mol, XLogP of 0.02, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162175791 is sourced from PubChem (CID 162175791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).