[(1R)-1-[(2S,3R,4R)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] 16-methylheptadecanoate

C24H46O6 — CID 176795432

IUPAC[(1R)-1-[(2S,3R,4R)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] 16-methylheptadecanoate
SMILESCC(C)CCCCCCCCCCCCCCC(=O)O[C@H](CO)[C@H]1OC[C@@H](O)[C@H]1O
InChIInChI=1S/C24H46O6/c1-19(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-22(27)30-21(17-25)24-23(28)20(26)18-29-24/h19-21,23-26,28H,3-18H2,1-2H3/t20-,21-,23-,24-/m1/s1
InChIKeyFGUZFFWTBWJBIL-LUGTWXOSSA-N
MW430.63 g/mol
LogP4.13
Rot. Bonds18

About [(1R)-1-[(2S,3R,4R)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] 16-methylheptadecanoate

[(1R)-1-[(2S,3R,4R)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] 16-methylheptadecanoate (PubChem CID 176795432) has the molecular formula C24H46O6 and a molecular weight of 430.63 g/mol. Its IUPAC name is [(1R)-1-[(2S,3R,4R)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] 16-methylheptadecanoate.

Molecular Properties

Compound Name[(1R)-1-[(2S,3R,4R)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] 16-methylheptadecanoate
PubChem CID176795432
Molecular FormulaC24H46O6
Molecular Weight430.63 g/mol
Exact Mass430.33
IUPAC Name[(1R)-1-[(2S,3R,4R)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] 16-methylheptadecanoate
SMILESCC(C)CCCCCCCCCCCCCCC(=O)O[C@H](CO)[C@H]1OC[C@@H](O)[C@H]1O
InChIInChI=1S/C24H46O6/c1-19(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-22(27)30-21(17-25)24-23(28)20(26)18-29-24/h19-21,23-26,28H,3-18H2,1-2H3/t20-,21-,23-,24-/m1/s1
InChIKeyFGUZFFWTBWJBIL-LUGTWXOSSA-N
XLogP4.13
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.63
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[(2S,3R,4R)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] 16-methylheptadecanoate?
The IUPAC name of [(1R)-1-[(2S,3R,4R)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] 16-methylheptadecanoate (CID 176795432) is [(1R)-1-[(2S,3R,4R)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] 16-methylheptadecanoate.
What is the SMILES notation for [(1R)-1-[(2S,3R,4R)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] 16-methylheptadecanoate?
The canonical SMILES for [(1R)-1-[(2S,3R,4R)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] 16-methylheptadecanoate is CC(C)CCCCCCCCCCCCCCC(=O)O[C@H](CO)[C@H]1OC[C@@H](O)[C@H]1O.
What is the InChIKey of [(1R)-1-[(2S,3R,4R)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] 16-methylheptadecanoate?
The InChIKey is FGUZFFWTBWJBIL-LUGTWXOSSA-N. The full InChI is InChI=1S/C24H46O6/c1-19(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-22(27)30-21(17-25)24-23(28)20(26)18-29-24/h19-21,23-26,28H,3-18H2,1-2H3/t20-,21-,23-,24-/m1/s1.
What are the key properties of [(1R)-1-[(2S,3R,4R)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] 16-methylheptadecanoate?
[(1R)-1-[(2S,3R,4R)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] 16-methylheptadecanoate has a molecular weight of 430.63 g/mol, XLogP of 4.13, 18 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[(2S,3R,4R)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] 16-methylheptadecanoate is sourced from PubChem (CID 176795432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).