CID 21020100

C20H31BNO8PS — CID 21020100

IUPAC—
SMILES[B]C1CC(OP(=O)(OCC2OC(C)CC2OC(=O)CCC(C)=O)SCC[N+]#[C-])C(CC)O1
InChIInChI=1S/C20H31BNO8PS/c1-5-15-17(11-19(21)28-15)30-31(25,32-9-8-22-4)26-12-18-16(10-14(3)27-18)29-20(24)7-6-13(2)23/h14-19H,5-12H2,1-3H3
InChIKeyZXFUGKFNAGGHFW-UHFFFAOYSA-N
MW487.32 g/mol
LogP3.30
Rot. Bonds13

About CID 21020100

CID 21020100 (PubChem CID 21020100) has the molecular formula C20H31BNO8PS and a molecular weight of 487.32 g/mol.

Molecular Properties

Compound NameCID 21020100
PubChem CID21020100
Molecular FormulaC20H31BNO8PS
Molecular Weight487.32 g/mol
Exact Mass487.16
IUPAC Name—
SMILES[B]C1CC(OP(=O)(OCC2OC(C)CC2OC(=O)CCC(C)=O)SCC[N+]#[C-])C(CC)O1
InChIInChI=1S/C20H31BNO8PS/c1-5-15-17(11-19(21)28-15)30-31(25,32-9-8-22-4)26-12-18-16(10-14(3)27-18)29-20(24)7-6-13(2)23/h14-19H,5-12H2,1-3H3
InChIKeyZXFUGKFNAGGHFW-UHFFFAOYSA-N
XLogP3.30
TPSA101.72 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.32
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'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 21020100?
The IUPAC name of CID 21020100 (CID 21020100) is not available.
What is the SMILES notation for CID 21020100?
The canonical SMILES for CID 21020100 is [B]C1CC(OP(=O)(OCC2OC(C)CC2OC(=O)CCC(C)=O)SCC[N+]#[C-])C(CC)O1.
What is the InChIKey of CID 21020100?
The InChIKey is ZXFUGKFNAGGHFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31BNO8PS/c1-5-15-17(11-19(21)28-15)30-31(25,32-9-8-22-4)26-12-18-16(10-14(3)27-18)29-20(24)7-6-13(2)23/h14-19H,5-12H2,1-3H3.
What are the key properties of CID 21020100?
CID 21020100 has a molecular weight of 487.32 g/mol, XLogP of 3.30, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 21020100 is sourced from PubChem (CID 21020100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).