[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(Z)-hexadec-9-enoxy]propan-2-yl] acetate

C27H50O12S — CID 165189238

About [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(Z)-hexadec-9-enoxy]propan-2-yl] acetate

[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(Z)-hexadec-9-enoxy]propan-2-yl] acetate (PubChem CID 165189238) has the molecular formula C27H50O12S and a molecular weight of 598.75 g/mol. Its IUPAC name is [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(Z)-hexadec-9-enoxy]propan-2-yl] acetate.

Molecular Properties

• Compound Name: [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(Z)-hexadec-9-enoxy]propan-2-yl] acetate
• PubChem CID: 165189238
• Molecular Formula: C27H50O12S
• Molecular Weight: 598.75 g/mol
• Exact Mass: 598.30
• IUPAC Name: [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(Z)-hexadec-9-enoxy]propan-2-yl] acetate
• SMILES: CCCCCC/C=C\CCCCCCCCOCC(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)OC(C)=O
• InChI: InChI=1S/C27H50O12S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-35-19-22(37-21(2)29)20-36-27-25(31)26(39-40(32,33)34)24(30)23(18-28)38-27/h8-9,22-28,30-31H,3-7,10-20H2,1-2H3,(H,32,33,34)/b9-8-
• InChIKey: BHUIRGUJJQLEDS-HJWRWDBZSA-N
• XLogP: 2.84
• TPSA: 178.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 23
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.75
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(Z)-hexadec-9-enoxy]propan-2-yl] acetate?

The IUPAC name of [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(Z)-hexadec-9-enoxy]propan-2-yl] acetate (CID 165189238) is [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(Z)-hexadec-9-enoxy]propan-2-yl] acetate.

What is the SMILES notation for [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(Z)-hexadec-9-enoxy]propan-2-yl] acetate?

The canonical SMILES for [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(Z)-hexadec-9-enoxy]propan-2-yl] acetate is CCCCCC/C=C\CCCCCCCCOCC(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)OC(C)=O.

What is the InChIKey of [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(Z)-hexadec-9-enoxy]propan-2-yl] acetate?

The InChIKey is BHUIRGUJJQLEDS-HJWRWDBZSA-N. The full InChI is InChI=1S/C27H50O12S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-35-19-22(37-21(2)29)20-36-27-25(31)26(39-40(32,33)34)24(30)23(18-28)38-27/h8-9,22-28,30-31H,3-7,10-20H2,1-2H3,(H,32,33,34)/b9-8-.

What are the key properties of [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(Z)-hexadec-9-enoxy]propan-2-yl] acetate?

[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(Z)-hexadec-9-enoxy]propan-2-yl] acetate has a molecular weight of 598.75 g/mol, XLogP of 2.84, 23 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(Z)-hexadec-9-enoxy]propan-2-yl] acetate is sourced from PubChem (CID 165189238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).