(2S,3R)-2-(2-methoxy-2-oxoethyl)-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]butanedioic acid

C27H42O7 — CID 139589918

IUPAC(2S,3R)-2-(2-methoxy-2-oxoethyl)-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]butanedioic acid
SMILESCOC(=O)CC(C(=O)O)[C@@H](OC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(=O)O
InChIInChI=1S/C27H42O7/c1-19(2)10-7-11-20(3)12-8-13-21(4)14-9-15-22(5)16-17-34-25(27(31)32)23(26(29)30)18-24(28)33-6/h10,12,14,16,23,25H,7-9,11,13,15,17-18H2,1-6H3,(H,29,30)(H,31,32)/b20-12+,21-14+,22-16+/t23?,25-/m1/s1
InChIKeyZBDVBGZCDFAFSD-IWUPDCGQSA-N
MW478.63 g/mol
LogP5.87
Rot. Bonds17

About (2S,3R)-2-(2-methoxy-2-oxoethyl)-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]butanedioic acid

(2S,3R)-2-(2-methoxy-2-oxoethyl)-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]butanedioic acid (PubChem CID 139589918) has the molecular formula C27H42O7 and a molecular weight of 478.63 g/mol. Its IUPAC name is (2S,3R)-2-(2-methoxy-2-oxoethyl)-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]butanedioic acid.

Molecular Properties

Compound Name(2S,3R)-2-(2-methoxy-2-oxoethyl)-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]butanedioic acid
PubChem CID139589918
Molecular FormulaC27H42O7
Molecular Weight478.63 g/mol
Exact Mass478.29
IUPAC Name(2S,3R)-2-(2-methoxy-2-oxoethyl)-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]butanedioic acid
SMILESCOC(=O)CC(C(=O)O)[C@@H](OC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(=O)O
InChIInChI=1S/C27H42O7/c1-19(2)10-7-11-20(3)12-8-13-21(4)14-9-15-22(5)16-17-34-25(27(31)32)23(26(29)30)18-24(28)33-6/h10,12,14,16,23,25H,7-9,11,13,15,17-18H2,1-6H3,(H,29,30)(H,31,32)/b20-12+,21-14+,22-16+/t23?,25-/m1/s1
InChIKeyZBDVBGZCDFAFSD-IWUPDCGQSA-N
XLogP5.87
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.63
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S,3R)-2-(2-methoxy-2-oxoethyl)-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]butanedioic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-(2-methoxy-2-oxoethyl)-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]butanedioic acid?
The IUPAC name of (2S,3R)-2-(2-methoxy-2-oxoethyl)-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]butanedioic acid (CID 139589918) is (2S,3R)-2-(2-methoxy-2-oxoethyl)-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]butanedioic acid.
What is the SMILES notation for (2S,3R)-2-(2-methoxy-2-oxoethyl)-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]butanedioic acid?
The canonical SMILES for (2S,3R)-2-(2-methoxy-2-oxoethyl)-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]butanedioic acid is COC(=O)CC(C(=O)O)[C@@H](OC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(=O)O.
What is the InChIKey of (2S,3R)-2-(2-methoxy-2-oxoethyl)-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]butanedioic acid?
The InChIKey is ZBDVBGZCDFAFSD-IWUPDCGQSA-N. The full InChI is InChI=1S/C27H42O7/c1-19(2)10-7-11-20(3)12-8-13-21(4)14-9-15-22(5)16-17-34-25(27(31)32)23(26(29)30)18-24(28)33-6/h10,12,14,16,23,25H,7-9,11,13,15,17-18H2,1-6H3,(H,29,30)(H,31,32)/b20-12+,21-14+,22-16+/t23?,25-/m1/s1.
What are the key properties of (2S,3R)-2-(2-methoxy-2-oxoethyl)-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]butanedioic acid?
(2S,3R)-2-(2-methoxy-2-oxoethyl)-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]butanedioic acid has a molecular weight of 478.63 g/mol, XLogP of 5.87, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-(2-methoxy-2-oxoethyl)-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]butanedioic acid is sourced from PubChem (CID 139589918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).