[(2R)-2-[(5S,8R)-6,9-dioxo-2-propan-2-yloxy-1,7-dioxaspiro[4.4]nonan-8-yl]-2-hydroxyethyl] hexadecanoate

C28H48O8 — CID 10481524

IUPAC[(2R)-2-[(5S,8R)-6,9-dioxo-2-propan-2-yloxy-1,7-dioxaspiro[4.4]nonan-8-yl]-2-hydroxyethyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)[C@H]1OC(=O)[C@]2(CCC(OC(C)C)O2)C1=O
InChIInChI=1S/C28H48O8/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(30)33-20-22(29)25-26(31)28(27(32)35-25)19-18-24(36-28)34-21(2)3/h21-22,24-25,29H,4-20H2,1-3H3/t22-,24?,25-,28+/m1/s1
InChIKeySQSLSRAOGUBPKZ-ZIRBNASXSA-N
MW512.68 g/mol
LogP5.17
Rot. Bonds19

About [(2R)-2-[(5S,8R)-6,9-dioxo-2-propan-2-yloxy-1,7-dioxaspiro[4.4]nonan-8-yl]-2-hydroxyethyl] hexadecanoate

[(2R)-2-[(5S,8R)-6,9-dioxo-2-propan-2-yloxy-1,7-dioxaspiro[4.4]nonan-8-yl]-2-hydroxyethyl] hexadecanoate (PubChem CID 10481524) has the molecular formula C28H48O8 and a molecular weight of 512.68 g/mol. Its IUPAC name is [(2R)-2-[(5S,8R)-6,9-dioxo-2-propan-2-yloxy-1,7-dioxaspiro[4.4]nonan-8-yl]-2-hydroxyethyl] hexadecanoate.

Molecular Properties

Compound Name[(2R)-2-[(5S,8R)-6,9-dioxo-2-propan-2-yloxy-1,7-dioxaspiro[4.4]nonan-8-yl]-2-hydroxyethyl] hexadecanoate
PubChem CID10481524
Molecular FormulaC28H48O8
Molecular Weight512.68 g/mol
Exact Mass512.33
IUPAC Name[(2R)-2-[(5S,8R)-6,9-dioxo-2-propan-2-yloxy-1,7-dioxaspiro[4.4]nonan-8-yl]-2-hydroxyethyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)[C@H]1OC(=O)[C@]2(CCC(OC(C)C)O2)C1=O
InChIInChI=1S/C28H48O8/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(30)33-20-22(29)25-26(31)28(27(32)35-25)19-18-24(36-28)34-21(2)3/h21-22,24-25,29H,4-20H2,1-3H3/t22-,24?,25-,28+/m1/s1
InChIKeySQSLSRAOGUBPKZ-ZIRBNASXSA-N
XLogP5.17
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.68
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze [(2R)-2-[(5S,8R)-6,9-dioxo-2-propan-2-yloxy-1,7-dioxaspiro[4.4]nonan-8-yl]-2-hydroxyethyl] hexadecanoate with MolForge

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Launch Full Analysis

Related Compounds

[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] decanoate
CID 54720211
[2-hydroxy-2-(4-hydroxy-3,5-dioxooxolan-2-yl)ethyl] hexadecanoate
CID 54481359
[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] octadecanoate
CID 54725318
[(2S)-2-(4-hexadecanoyloxy-3-hydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] hexadecanoate
CID 54675977
[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] hexanoate
CID 54728364
sodium (2R)-2-[(1S)-2-hexadecanoyloxy-1-hydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-olate
CID 140639196
[(2S)-2-hydroxy-2-[(2R)-4-methoxy-3-(methoxymethoxy)-5-oxo-2H-furan-2-yl]ethyl] hexadecanoate
CID 153326726
[(2R)-2-hydroxypropyl] dodecanoate
CID 73416019
2-hydroxypropyl tricosanoate
CID 102118698
[2-(3,5-dioxo-4-phosphonooxyoxolan-2-yl)-2-hydroxyethyl] dodecanoate
CID 10127324
(3-heptadecanoyloxy-2-hydroxypropyl) heptadecanoate
CID 19753453
[(2R)-3-hexadecanoyloxy-2-hydroxypropyl] heptadecanoate
CID 131800092

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(5S,8R)-6,9-dioxo-2-propan-2-yloxy-1,7-dioxaspiro[4.4]nonan-8-yl]-2-hydroxyethyl] hexadecanoate?
The IUPAC name of [(2R)-2-[(5S,8R)-6,9-dioxo-2-propan-2-yloxy-1,7-dioxaspiro[4.4]nonan-8-yl]-2-hydroxyethyl] hexadecanoate (CID 10481524) is [(2R)-2-[(5S,8R)-6,9-dioxo-2-propan-2-yloxy-1,7-dioxaspiro[4.4]nonan-8-yl]-2-hydroxyethyl] hexadecanoate.
What is the SMILES notation for [(2R)-2-[(5S,8R)-6,9-dioxo-2-propan-2-yloxy-1,7-dioxaspiro[4.4]nonan-8-yl]-2-hydroxyethyl] hexadecanoate?
The canonical SMILES for [(2R)-2-[(5S,8R)-6,9-dioxo-2-propan-2-yloxy-1,7-dioxaspiro[4.4]nonan-8-yl]-2-hydroxyethyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)[C@H]1OC(=O)[C@]2(CCC(OC(C)C)O2)C1=O.
What is the InChIKey of [(2R)-2-[(5S,8R)-6,9-dioxo-2-propan-2-yloxy-1,7-dioxaspiro[4.4]nonan-8-yl]-2-hydroxyethyl] hexadecanoate?
The InChIKey is SQSLSRAOGUBPKZ-ZIRBNASXSA-N. The full InChI is InChI=1S/C28H48O8/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(30)33-20-22(29)25-26(31)28(27(32)35-25)19-18-24(36-28)34-21(2)3/h21-22,24-25,29H,4-20H2,1-3H3/t22-,24?,25-,28+/m1/s1.
What are the key properties of [(2R)-2-[(5S,8R)-6,9-dioxo-2-propan-2-yloxy-1,7-dioxaspiro[4.4]nonan-8-yl]-2-hydroxyethyl] hexadecanoate?
[(2R)-2-[(5S,8R)-6,9-dioxo-2-propan-2-yloxy-1,7-dioxaspiro[4.4]nonan-8-yl]-2-hydroxyethyl] hexadecanoate has a molecular weight of 512.68 g/mol, XLogP of 5.17, 19 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(5S,8R)-6,9-dioxo-2-propan-2-yloxy-1,7-dioxaspiro[4.4]nonan-8-yl]-2-hydroxyethyl] hexadecanoate is sourced from PubChem (CID 10481524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).