CID 174046454

C18H28BO9PS — CID 174046454

IUPAC—
SMILES[B][C@@H]1O[C@H](COC)C(OP(C)(=O)O)C1OCSCc1c(OC)cc(OC)cc1OC
InChIInChI=1S/C18H28BO9PS/c1-22-8-15-16(28-29(5,20)21)17(18(19)27-15)26-10-30-9-12-13(24-3)6-11(23-2)7-14(12)25-4/h6-7,15-18H,8-10H2,1-5H3,(H,20,21)/t15-,16?,17?,18-/m1/s1
InChIKeyVVYDYYSAUWLTAZ-AQEOSJORSA-N
MW462.27 g/mol
LogP2.03
Rot. Bonds12

About CID 174046454

CID 174046454 (PubChem CID 174046454) has the molecular formula C18H28BO9PS and a molecular weight of 462.27 g/mol.

Molecular Properties

Compound NameCID 174046454
PubChem CID174046454
Molecular FormulaC18H28BO9PS
Molecular Weight462.27 g/mol
Exact Mass462.13
IUPAC Name—
SMILES[B][C@@H]1O[C@H](COC)C(OP(C)(=O)O)C1OCSCc1c(OC)cc(OC)cc1OC
InChIInChI=1S/C18H28BO9PS/c1-22-8-15-16(28-29(5,20)21)17(18(19)27-15)26-10-30-9-12-13(24-3)6-11(23-2)7-14(12)25-4/h6-7,15-18H,8-10H2,1-5H3,(H,20,21)/t15-,16?,17?,18-/m1/s1
InChIKeyVVYDYYSAUWLTAZ-AQEOSJORSA-N
XLogP2.03
TPSA101.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.27
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 174046454?
The IUPAC name of CID 174046454 (CID 174046454) is not available.
What is the SMILES notation for CID 174046454?
The canonical SMILES for CID 174046454 is [B][C@@H]1O[C@H](COC)C(OP(C)(=O)O)C1OCSCc1c(OC)cc(OC)cc1OC.
What is the InChIKey of CID 174046454?
The InChIKey is VVYDYYSAUWLTAZ-AQEOSJORSA-N. The full InChI is InChI=1S/C18H28BO9PS/c1-22-8-15-16(28-29(5,20)21)17(18(19)27-15)26-10-30-9-12-13(24-3)6-11(23-2)7-14(12)25-4/h6-7,15-18H,8-10H2,1-5H3,(H,20,21)/t15-,16?,17?,18-/m1/s1.
What are the key properties of CID 174046454?
CID 174046454 has a molecular weight of 462.27 g/mol, XLogP of 2.03, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174046454 is sourced from PubChem (CID 174046454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).