CID 88863989

C18H21BO4P2 — CID 88863989

IUPAC—
SMILES[B]PPO[C@@H]1C[C@@H]2OC(=O)C[C@@H]2[C@H]1/C=C/C(=O)CCc1ccccc1
InChIInChI=1S/C18H21BO4P2/c19-24-25-23-17-11-16-15(10-18(21)22-16)14(17)9-8-13(20)7-6-12-4-2-1-3-5-12/h1-5,8-9,14-17,24-25H,6-7,10-11H2/b9-8+/t14-,15-,16+,17-/m1/s1
InChIKeyMPLLDSBVHGHOLD-VHJJIYPMSA-N
MW374.12 g/mol
LogP3.35
Rot. Bonds8

About CID 88863989

CID 88863989 (PubChem CID 88863989) has the molecular formula C18H21BO4P2 and a molecular weight of 374.12 g/mol.

Molecular Properties

Compound NameCID 88863989
PubChem CID88863989
Molecular FormulaC18H21BO4P2
Molecular Weight374.12 g/mol
Exact Mass374.10
IUPAC Name—
SMILES[B]PPO[C@@H]1C[C@@H]2OC(=O)C[C@@H]2[C@H]1/C=C/C(=O)CCc1ccccc1
InChIInChI=1S/C18H21BO4P2/c19-24-25-23-17-11-16-15(10-18(21)22-16)14(17)9-8-13(20)7-6-12-4-2-1-3-5-12/h1-5,8-9,14-17,24-25H,6-7,10-11H2/b9-8+/t14-,15-,16+,17-/m1/s1
InChIKeyMPLLDSBVHGHOLD-VHJJIYPMSA-N
XLogP3.35
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.12
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 88863989?
The IUPAC name of CID 88863989 (CID 88863989) is not available.
What is the SMILES notation for CID 88863989?
The canonical SMILES for CID 88863989 is [B]PPO[C@@H]1C[C@@H]2OC(=O)C[C@@H]2[C@H]1/C=C/C(=O)CCc1ccccc1.
What is the InChIKey of CID 88863989?
The InChIKey is MPLLDSBVHGHOLD-VHJJIYPMSA-N. The full InChI is InChI=1S/C18H21BO4P2/c19-24-25-23-17-11-16-15(10-18(21)22-16)14(17)9-8-13(20)7-6-12-4-2-1-3-5-12/h1-5,8-9,14-17,24-25H,6-7,10-11H2/b9-8+/t14-,15-,16+,17-/m1/s1.
What are the key properties of CID 88863989?
CID 88863989 has a molecular weight of 374.12 g/mol, XLogP of 3.35, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88863989 is sourced from PubChem (CID 88863989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).