CID 160516372

C33H53B3O7V — CID 160516372

IUPAC—
SMILESC=COCC1CCC(COC=C)CC1.CCC1(COCc2ccc(COCC3(CC)COC3)cc2)COC1.[B]B=O.[B]C.[V]
InChIInChI=1S/C20H30O4.C12H20O2.CH3B.B2O.V/c1-3-19(13-23-14-19)11-21-9-17-5-7-18(8-6-17)10-22-12-20(4-2)15-24-16-20;1-3-13-9-11-5-7-12(8-6-11)10-14-4-2;1-2;1-2-3;/h5-8H,3-4,9-16H2,1-2H3;3-4,11-12H,1-2,5-10H2;1H3;;
InChIKeyLINCIQRWHLNQDI-UHFFFAOYSA-N
MW645.16 g/mol
LogP6.01
Rot. Bonds16

About CID 160516372

CID 160516372 (PubChem CID 160516372) has the molecular formula C33H53B3O7V and a molecular weight of 645.16 g/mol.

Molecular Properties

Compound NameCID 160516372
PubChem CID160516372
Molecular FormulaC33H53B3O7V
Molecular Weight645.16 g/mol
Exact Mass645.35
IUPAC Name—
SMILESC=COCC1CCC(COC=C)CC1.CCC1(COCc2ccc(COCC3(CC)COC3)cc2)COC1.[B]B=O.[B]C.[V]
InChIInChI=1S/C20H30O4.C12H20O2.CH3B.B2O.V/c1-3-19(13-23-14-19)11-21-9-17-5-7-18(8-6-17)10-22-12-20(4-2)15-24-16-20;1-3-13-9-11-5-7-12(8-6-11)10-14-4-2;1-2;1-2-3;/h5-8H,3-4,9-16H2,1-2H3;3-4,11-12H,1-2,5-10H2;1H3;;
InChIKeyLINCIQRWHLNQDI-UHFFFAOYSA-N
XLogP6.01
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.16
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 160516372?
The IUPAC name of CID 160516372 (CID 160516372) is not available.
What is the SMILES notation for CID 160516372?
The canonical SMILES for CID 160516372 is C=COCC1CCC(COC=C)CC1.CCC1(COCc2ccc(COCC3(CC)COC3)cc2)COC1.[B]B=O.[B]C.[V].
What is the InChIKey of CID 160516372?
The InChIKey is LINCIQRWHLNQDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O4.C12H20O2.CH3B.B2O.V/c1-3-19(13-23-14-19)11-21-9-17-5-7-18(8-6-17)10-22-12-20(4-2)15-24-16-20;1-3-13-9-11-5-7-12(8-6-11)10-14-4-2;1-2;1-2-3;/h5-8H,3-4,9-16H2,1-2H3;3-4,11-12H,1-2,5-10H2;1H3;;.
What are the key properties of CID 160516372?
CID 160516372 has a molecular weight of 645.16 g/mol, XLogP of 6.01, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160516372 is sourced from PubChem (CID 160516372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).