CID 161011671

C24H42B2O12 — CID 161011671

IUPAC—
SMILESCOC[C@]12O[C@@H](C)C(OC1C)[C@@H]2OC.[B]C[C@H]1COC[C@](CO)(OC)C1O.[B][C@@H]1O[C@@]2(CO)CO[C@H]1C2O
InChIInChI=1S/C10H18O4.C8H15BO4.C6H9BO4/c1-6-8-9(12-4)10(14-6,5-11-3)7(2)13-8;1-12-8(4-10)5-13-3-6(2-9)7(8)11;7-5-3-4(9)6(1-8,11-5)2-10-3/h6-9H,5H2,1-4H3;6-7,10-11H,2-5H2,1H3;3-5,8-9H,1-2H2/t6-,7?,8?,9-,10-;6-,7?,8-;3-,4?,5+,6-/m000/s1
InChIKeyAVILRPXJDTYBIZ-CAXDKSKUSA-N
MW544.21 g/mol
LogP-2.45
Rot. Bonds7

About CID 161011671

CID 161011671 (PubChem CID 161011671) has the molecular formula C24H42B2O12 and a molecular weight of 544.21 g/mol.

Molecular Properties

Compound NameCID 161011671
PubChem CID161011671
Molecular FormulaC24H42B2O12
Molecular Weight544.21 g/mol
Exact Mass544.29
IUPAC Name—
SMILESCOC[C@]12O[C@@H](C)C(OC1C)[C@@H]2OC.[B]C[C@H]1COC[C@](CO)(OC)C1O.[B][C@@H]1O[C@@]2(CO)CO[C@H]1C2O
InChIInChI=1S/C10H18O4.C8H15BO4.C6H9BO4/c1-6-8-9(12-4)10(14-6,5-11-3)7(2)13-8;1-12-8(4-10)5-13-3-6(2-9)7(8)11;7-5-3-4(9)6(1-8,11-5)2-10-3/h6-9H,5H2,1-4H3;6-7,10-11H,2-5H2,1H3;3-5,8-9H,1-2H2/t6-,7?,8?,9-,10-;6-,7?,8-;3-,4?,5+,6-/m000/s1
InChIKeyAVILRPXJDTYBIZ-CAXDKSKUSA-N
XLogP-2.45
TPSA154.76 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.21
LogP ≤ 5-2.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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 161011671?
The IUPAC name of CID 161011671 (CID 161011671) is not available.
What is the SMILES notation for CID 161011671?
The canonical SMILES for CID 161011671 is COC[C@]12O[C@@H](C)C(OC1C)[C@@H]2OC.[B]C[C@H]1COC[C@](CO)(OC)C1O.[B][C@@H]1O[C@@]2(CO)CO[C@H]1C2O.
What is the InChIKey of CID 161011671?
The InChIKey is AVILRPXJDTYBIZ-CAXDKSKUSA-N. The full InChI is InChI=1S/C10H18O4.C8H15BO4.C6H9BO4/c1-6-8-9(12-4)10(14-6,5-11-3)7(2)13-8;1-12-8(4-10)5-13-3-6(2-9)7(8)11;7-5-3-4(9)6(1-8,11-5)2-10-3/h6-9H,5H2,1-4H3;6-7,10-11H,2-5H2,1H3;3-5,8-9H,1-2H2/t6-,7?,8?,9-,10-;6-,7?,8-;3-,4?,5+,6-/m000/s1.
What are the key properties of CID 161011671?
CID 161011671 has a molecular weight of 544.21 g/mol, XLogP of -2.45, 7 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161011671 is sourced from PubChem (CID 161011671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).