CID 89173134

C12H21BO5PS — CID 89173134

IUPAC—
SMILESC=C1C[C@H](C[C@@H](O)CC(=O)O)O[C@@H](CCO[B]PS)C1
InChIInChI=1S/C12H21BO5PS/c1-8-4-10(2-3-17-13-19-20)18-11(5-8)6-9(14)7-12(15)16/h9-11,14,19-20H,1-7H2,(H,15,16)/t9-,10+,11-/m1/s1
InChIKeyBXFIBPMNYWEDEO-OUAUKWLOSA-N
MW319.15 g/mol
LogP1.78
Rot. Bonds9

About CID 89173134

CID 89173134 (PubChem CID 89173134) has the molecular formula C12H21BO5PS and a molecular weight of 319.15 g/mol.

Molecular Properties

Compound NameCID 89173134
PubChem CID89173134
Molecular FormulaC12H21BO5PS
Molecular Weight319.15 g/mol
Exact Mass319.09
IUPAC Name—
SMILESC=C1C[C@H](C[C@@H](O)CC(=O)O)O[C@@H](CCO[B]PS)C1
InChIInChI=1S/C12H21BO5PS/c1-8-4-10(2-3-17-13-19-20)18-11(5-8)6-9(14)7-12(15)16/h9-11,14,19-20H,1-7H2,(H,15,16)/t9-,10+,11-/m1/s1
InChIKeyBXFIBPMNYWEDEO-OUAUKWLOSA-N
XLogP1.78
TPSA75.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.15
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-hydroxy-4-[(2R,6R)-4-methylidene-6-[2-[phosphanyl(sulfanyl)boranyl]oxyethyl]oxan-2-yl]butanoic acid
CID 57559035
2-[(2R,6R)-6-[(2R)-3-carboxy-2-hydroxypropyl]-4-methylideneoxan-2-yl]ethoxyboranylidene-sulfanylidenephosphanium
CID 89385080
ethyl (3R)-3-hydroxy-4-[(2R,6S)-6-[(2S)-4-hydroxy-2-methylidenephosphanyloxybutyl]-4-methylideneoxan-2-yl]butanoate
CID 118281314
ethyl (3R)-3-hydroxy-4-[(2R,6S)-6-[(2S)-4-hydroxy-2-phosphanyloxybutyl]-4-methylideneoxan-2-yl]butanoate
CID 130359524
Ethyl 3-hydroxy-4-[6-(4-hydroxybutyl)-4-methylideneoxan-2-yl]butanoate
CID 143880229

Frequently Asked Questions

What is the IUPAC name of CID 89173134?
The IUPAC name of CID 89173134 (CID 89173134) is not available.
What is the SMILES notation for CID 89173134?
The canonical SMILES for CID 89173134 is C=C1C[C@H](C[C@@H](O)CC(=O)O)O[C@@H](CCO[B]PS)C1.
What is the InChIKey of CID 89173134?
The InChIKey is BXFIBPMNYWEDEO-OUAUKWLOSA-N. The full InChI is InChI=1S/C12H21BO5PS/c1-8-4-10(2-3-17-13-19-20)18-11(5-8)6-9(14)7-12(15)16/h9-11,14,19-20H,1-7H2,(H,15,16)/t9-,10+,11-/m1/s1.
What are the key properties of CID 89173134?
CID 89173134 has a molecular weight of 319.15 g/mol, XLogP of 1.78, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89173134 is sourced from PubChem (CID 89173134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).