[(2R)-2-[(4aS,7R,7aR)-2,4a-dihydroxy-7a-methoxy-5-oxo-2,3,4,7-tetrahydrofuro[3,4-b]pyran-7-yl]-2-hydroxyethyl] hexadecanoate

C26H46O9 — CID 10345949

IUPAC[(2R)-2-[(4aS,7R,7aR)-2,4a-dihydroxy-7a-methoxy-5-oxo-2,3,4,7-tetrahydrofuro[3,4-b]pyran-7-yl]-2-hydroxyethyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)[C@H]1OC(=O)[C@]2(O)CCC(O)O[C@]12OC
InChIInChI=1S/C26H46O9/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(28)33-19-20(27)23-26(32-2)25(31,24(30)34-23)18-17-22(29)35-26/h20,22-23,27,29,31H,3-19H2,1-2H3/t20-,22?,23-,25-,26-/m1/s1
InChIKeyRHHIGCAKSVNTAH-BACQYKEXSA-N
MW502.65 g/mol
LogP3.50
Rot. Bonds18

About [(2R)-2-[(4aS,7R,7aR)-2,4a-dihydroxy-7a-methoxy-5-oxo-2,3,4,7-tetrahydrofuro[3,4-b]pyran-7-yl]-2-hydroxyethyl] hexadecanoate

[(2R)-2-[(4aS,7R,7aR)-2,4a-dihydroxy-7a-methoxy-5-oxo-2,3,4,7-tetrahydrofuro[3,4-b]pyran-7-yl]-2-hydroxyethyl] hexadecanoate (PubChem CID 10345949) has the molecular formula C26H46O9 and a molecular weight of 502.65 g/mol. Its IUPAC name is [(2R)-2-[(4aS,7R,7aR)-2,4a-dihydroxy-7a-methoxy-5-oxo-2,3,4,7-tetrahydrofuro[3,4-b]pyran-7-yl]-2-hydroxyethyl] hexadecanoate.

Molecular Properties

Compound Name[(2R)-2-[(4aS,7R,7aR)-2,4a-dihydroxy-7a-methoxy-5-oxo-2,3,4,7-tetrahydrofuro[3,4-b]pyran-7-yl]-2-hydroxyethyl] hexadecanoate
PubChem CID10345949
Molecular FormulaC26H46O9
Molecular Weight502.65 g/mol
Exact Mass502.31
IUPAC Name[(2R)-2-[(4aS,7R,7aR)-2,4a-dihydroxy-7a-methoxy-5-oxo-2,3,4,7-tetrahydrofuro[3,4-b]pyran-7-yl]-2-hydroxyethyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)[C@H]1OC(=O)[C@]2(O)CCC(O)O[C@]12OC
InChIInChI=1S/C26H46O9/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(28)33-19-20(27)23-26(32-2)25(31,24(30)34-23)18-17-22(29)35-26/h20,22-23,27,29,31H,3-19H2,1-2H3/t20-,22?,23-,25-,26-/m1/s1
InChIKeyRHHIGCAKSVNTAH-BACQYKEXSA-N
XLogP3.50
TPSA131.75 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.65
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(2R)-2-[(4aS,7R,7aR)-2,4a-dihydroxy-7a-methoxy-5-oxo-2,3,4,7-tetrahydrofuro[3,4-b]pyran-7-yl]-2-hydroxyethyl] hexadecanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(4aS,7R,7aR)-2,4a-dihydroxy-7a-methoxy-5-oxo-2,3,4,7-tetrahydrofuro[3,4-b]pyran-7-yl]-2-hydroxyethyl] hexadecanoate?
The IUPAC name of [(2R)-2-[(4aS,7R,7aR)-2,4a-dihydroxy-7a-methoxy-5-oxo-2,3,4,7-tetrahydrofuro[3,4-b]pyran-7-yl]-2-hydroxyethyl] hexadecanoate (CID 10345949) is [(2R)-2-[(4aS,7R,7aR)-2,4a-dihydroxy-7a-methoxy-5-oxo-2,3,4,7-tetrahydrofuro[3,4-b]pyran-7-yl]-2-hydroxyethyl] hexadecanoate.
What is the SMILES notation for [(2R)-2-[(4aS,7R,7aR)-2,4a-dihydroxy-7a-methoxy-5-oxo-2,3,4,7-tetrahydrofuro[3,4-b]pyran-7-yl]-2-hydroxyethyl] hexadecanoate?
The canonical SMILES for [(2R)-2-[(4aS,7R,7aR)-2,4a-dihydroxy-7a-methoxy-5-oxo-2,3,4,7-tetrahydrofuro[3,4-b]pyran-7-yl]-2-hydroxyethyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)[C@H]1OC(=O)[C@]2(O)CCC(O)O[C@]12OC.
What is the InChIKey of [(2R)-2-[(4aS,7R,7aR)-2,4a-dihydroxy-7a-methoxy-5-oxo-2,3,4,7-tetrahydrofuro[3,4-b]pyran-7-yl]-2-hydroxyethyl] hexadecanoate?
The InChIKey is RHHIGCAKSVNTAH-BACQYKEXSA-N. The full InChI is InChI=1S/C26H46O9/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(28)33-19-20(27)23-26(32-2)25(31,24(30)34-23)18-17-22(29)35-26/h20,22-23,27,29,31H,3-19H2,1-2H3/t20-,22?,23-,25-,26-/m1/s1.
What are the key properties of [(2R)-2-[(4aS,7R,7aR)-2,4a-dihydroxy-7a-methoxy-5-oxo-2,3,4,7-tetrahydrofuro[3,4-b]pyran-7-yl]-2-hydroxyethyl] hexadecanoate?
[(2R)-2-[(4aS,7R,7aR)-2,4a-dihydroxy-7a-methoxy-5-oxo-2,3,4,7-tetrahydrofuro[3,4-b]pyran-7-yl]-2-hydroxyethyl] hexadecanoate has a molecular weight of 502.65 g/mol, XLogP of 3.50, 18 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(4aS,7R,7aR)-2,4a-dihydroxy-7a-methoxy-5-oxo-2,3,4,7-tetrahydrofuro[3,4-b]pyran-7-yl]-2-hydroxyethyl] hexadecanoate is sourced from PubChem (CID 10345949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).