CID 174019264

C18H31B3O14P2 — CID 174019264

IUPAC—
SMILES[B]C1CC(OC)C(COP(=O)(OC)OC2C(COP(=O)(O)OC3CC([B])OC3COC)OC([B])C2O)O1
InChIInChI=1S/C18H31B3O14P2/c1-26-6-11-10(5-15(20)31-11)34-36(23,24)29-8-13-17(16(22)18(21)33-13)35-37(25,28-3)30-7-12-9(27-2)4-14(19)32-12/h9-18,22H,4-8H2,1-3H3,(H,23,24)
InChIKeyXAFQVCMFJLJEPE-UHFFFAOYSA-N
MW565.82 g/mol
LogP-0.87
Rot. Bonds14

About CID 174019264

CID 174019264 (PubChem CID 174019264) has the molecular formula C18H31B3O14P2 and a molecular weight of 565.82 g/mol.

Molecular Properties

Compound NameCID 174019264
PubChem CID174019264
Molecular FormulaC18H31B3O14P2
Molecular Weight565.82 g/mol
Exact Mass566.15
IUPAC Name—
SMILES[B]C1CC(OC)C(COP(=O)(OC)OC2C(COP(=O)(O)OC3CC([B])OC3COC)OC([B])C2O)O1
InChIInChI=1S/C18H31B3O14P2/c1-26-6-11-10(5-15(20)31-11)34-36(23,24)29-8-13-17(16(22)18(21)33-13)35-37(25,28-3)30-7-12-9(27-2)4-14(19)32-12/h9-18,22H,4-8H2,1-3H3,(H,23,24)
InChIKeyXAFQVCMFJLJEPE-UHFFFAOYSA-N
XLogP-0.87
TPSA166.90 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.82
LogP ≤ 5-0.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 174019264?
The IUPAC name of CID 174019264 (CID 174019264) is not available.
What is the SMILES notation for CID 174019264?
The canonical SMILES for CID 174019264 is [B]C1CC(OC)C(COP(=O)(OC)OC2C(COP(=O)(O)OC3CC([B])OC3COC)OC([B])C2O)O1.
What is the InChIKey of CID 174019264?
The InChIKey is XAFQVCMFJLJEPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31B3O14P2/c1-26-6-11-10(5-15(20)31-11)34-36(23,24)29-8-13-17(16(22)18(21)33-13)35-37(25,28-3)30-7-12-9(27-2)4-14(19)32-12/h9-18,22H,4-8H2,1-3H3,(H,23,24).
What are the key properties of CID 174019264?
CID 174019264 has a molecular weight of 565.82 g/mol, XLogP of -0.87, 14 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174019264 is sourced from PubChem (CID 174019264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).