[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] 16-methylheptadecanoate

C24H42O7 — CID 54718851

IUPAC[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] 16-methylheptadecanoate
SMILESCC(C)CCCCCCCCCCCCCCC(=O)OC[C@H](O)[C@H]1OC(=O)C(O)=C1O
InChIInChI=1S/C24H42O7/c1-18(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-20(26)30-17-19(25)23-21(27)22(28)24(29)31-23/h18-19,23,25,27-28H,3-17H2,1-2H3/t19-,23+/m0/s1
InChIKeyZBACKBRRIQPKDN-WMZHIEFXSA-N
MW442.59 g/mol
LogP5.26
Rot. Bonds18

About [(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] 16-methylheptadecanoate

[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] 16-methylheptadecanoate (PubChem CID 54718851) has the molecular formula C24H42O7 and a molecular weight of 442.59 g/mol. Its IUPAC name is [(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] 16-methylheptadecanoate.

Molecular Properties

Compound Name[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] 16-methylheptadecanoate
PubChem CID54718851
Molecular FormulaC24H42O7
Molecular Weight442.59 g/mol
Exact Mass442.29
IUPAC Name[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] 16-methylheptadecanoate
SMILESCC(C)CCCCCCCCCCCCCCC(=O)OC[C@H](O)[C@H]1OC(=O)C(O)=C1O
InChIInChI=1S/C24H42O7/c1-18(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-20(26)30-17-19(25)23-21(27)22(28)24(29)31-23/h18-19,23,25,27-28H,3-17H2,1-2H3/t19-,23+/m0/s1
InChIKeyZBACKBRRIQPKDN-WMZHIEFXSA-N
XLogP5.26
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.59
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 [(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] 16-methylheptadecanoate?
The IUPAC name of [(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] 16-methylheptadecanoate (CID 54718851) is [(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] 16-methylheptadecanoate.
What is the SMILES notation for [(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] 16-methylheptadecanoate?
The canonical SMILES for [(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] 16-methylheptadecanoate is CC(C)CCCCCCCCCCCCCCC(=O)OC[C@H](O)[C@H]1OC(=O)C(O)=C1O.
What is the InChIKey of [(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] 16-methylheptadecanoate?
The InChIKey is ZBACKBRRIQPKDN-WMZHIEFXSA-N. The full InChI is InChI=1S/C24H42O7/c1-18(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-20(26)30-17-19(25)23-21(27)22(28)24(29)31-23/h18-19,23,25,27-28H,3-17H2,1-2H3/t19-,23+/m0/s1.
What are the key properties of [(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] 16-methylheptadecanoate?
[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] 16-methylheptadecanoate has a molecular weight of 442.59 g/mol, XLogP of 5.26, 18 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] 16-methylheptadecanoate is sourced from PubChem (CID 54718851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).