(2R)-2-[(2S,5S,7R,8E,13R,14E,17S)-5,7,9,13,15,17-hexamethyl-10,18-dioxo-1-oxacyclooctadeca-8,14-dien-2-yl]propanoic acid

C26H42O5 — CID 156582943

IUPAC(2R)-2-[(2S,5S,7R,8E,13R,14E,17S)-5,7,9,13,15,17-hexamethyl-10,18-dioxo-1-oxacyclooctadeca-8,14-dien-2-yl]propanoic acid
SMILESC/C1=C\[C@H](C)CCC(=O)/C(C)=C/[C@H](C)C[C@@H](C)CC[C@@H]([C@@H](C)C(=O)O)OC(=O)[C@@H](C)C1
InChIInChI=1S/C26H42O5/c1-16-8-10-23(27)20(5)14-18(3)13-17(2)9-11-24(22(7)25(28)29)31-26(30)21(6)15-19(4)12-16/h12,14,16-18,21-22,24H,8-11,13,15H2,1-7H3,(H,28,29)/b19-12+,20-14+/t16-,17+,18-,21+,22-,24+/m1/s1
InChIKeyMKWDHXFCVJHRLY-LYTNLGRYSA-N
MW434.62 g/mol
LogP5.98
Rot. Bonds2

About (2R)-2-[(2S,5S,7R,8E,13R,14E,17S)-5,7,9,13,15,17-hexamethyl-10,18-dioxo-1-oxacyclooctadeca-8,14-dien-2-yl]propanoic acid

(2R)-2-[(2S,5S,7R,8E,13R,14E,17S)-5,7,9,13,15,17-hexamethyl-10,18-dioxo-1-oxacyclooctadeca-8,14-dien-2-yl]propanoic acid (PubChem CID 156582943) has the molecular formula C26H42O5 and a molecular weight of 434.62 g/mol. Its IUPAC name is (2R)-2-[(2S,5S,7R,8E,13R,14E,17S)-5,7,9,13,15,17-hexamethyl-10,18-dioxo-1-oxacyclooctadeca-8,14-dien-2-yl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2S,5S,7R,8E,13R,14E,17S)-5,7,9,13,15,17-hexamethyl-10,18-dioxo-1-oxacyclooctadeca-8,14-dien-2-yl]propanoic acid
PubChem CID156582943
Molecular FormulaC26H42O5
Molecular Weight434.62 g/mol
Exact Mass434.30
IUPAC Name(2R)-2-[(2S,5S,7R,8E,13R,14E,17S)-5,7,9,13,15,17-hexamethyl-10,18-dioxo-1-oxacyclooctadeca-8,14-dien-2-yl]propanoic acid
SMILESC/C1=C\[C@H](C)CCC(=O)/C(C)=C/[C@H](C)C[C@@H](C)CC[C@@H]([C@@H](C)C(=O)O)OC(=O)[C@@H](C)C1
InChIInChI=1S/C26H42O5/c1-16-8-10-23(27)20(5)14-18(3)13-17(2)9-11-24(22(7)25(28)29)31-26(30)21(6)15-19(4)12-16/h12,14,16-18,21-22,24H,8-11,13,15H2,1-7H3,(H,28,29)/b19-12+,20-14+/t16-,17+,18-,21+,22-,24+/m1/s1
InChIKeyMKWDHXFCVJHRLY-LYTNLGRYSA-N
XLogP5.98
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.62
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R)-2-[(2S,5S,7R,8E,13R,14E,17S)-5,7,9,13,15,17-hexamethyl-10,18-dioxo-1-oxacyclooctadeca-8,14-dien-2-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2S,5S,7R,8E,13R,14E,17S)-5,7,9,13,15,17-hexamethyl-10,18-dioxo-1-oxacyclooctadeca-8,14-dien-2-yl]propanoic acid?
The IUPAC name of (2R)-2-[(2S,5S,7R,8E,13R,14E,17S)-5,7,9,13,15,17-hexamethyl-10,18-dioxo-1-oxacyclooctadeca-8,14-dien-2-yl]propanoic acid (CID 156582943) is (2R)-2-[(2S,5S,7R,8E,13R,14E,17S)-5,7,9,13,15,17-hexamethyl-10,18-dioxo-1-oxacyclooctadeca-8,14-dien-2-yl]propanoic acid.
What is the SMILES notation for (2R)-2-[(2S,5S,7R,8E,13R,14E,17S)-5,7,9,13,15,17-hexamethyl-10,18-dioxo-1-oxacyclooctadeca-8,14-dien-2-yl]propanoic acid?
The canonical SMILES for (2R)-2-[(2S,5S,7R,8E,13R,14E,17S)-5,7,9,13,15,17-hexamethyl-10,18-dioxo-1-oxacyclooctadeca-8,14-dien-2-yl]propanoic acid is C/C1=C\[C@H](C)CCC(=O)/C(C)=C/[C@H](C)C[C@@H](C)CC[C@@H]([C@@H](C)C(=O)O)OC(=O)[C@@H](C)C1.
What is the InChIKey of (2R)-2-[(2S,5S,7R,8E,13R,14E,17S)-5,7,9,13,15,17-hexamethyl-10,18-dioxo-1-oxacyclooctadeca-8,14-dien-2-yl]propanoic acid?
The InChIKey is MKWDHXFCVJHRLY-LYTNLGRYSA-N. The full InChI is InChI=1S/C26H42O5/c1-16-8-10-23(27)20(5)14-18(3)13-17(2)9-11-24(22(7)25(28)29)31-26(30)21(6)15-19(4)12-16/h12,14,16-18,21-22,24H,8-11,13,15H2,1-7H3,(H,28,29)/b19-12+,20-14+/t16-,17+,18-,21+,22-,24+/m1/s1.
What are the key properties of (2R)-2-[(2S,5S,7R,8E,13R,14E,17S)-5,7,9,13,15,17-hexamethyl-10,18-dioxo-1-oxacyclooctadeca-8,14-dien-2-yl]propanoic acid?
(2R)-2-[(2S,5S,7R,8E,13R,14E,17S)-5,7,9,13,15,17-hexamethyl-10,18-dioxo-1-oxacyclooctadeca-8,14-dien-2-yl]propanoic acid has a molecular weight of 434.62 g/mol, XLogP of 5.98, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2S,5S,7R,8E,13R,14E,17S)-5,7,9,13,15,17-hexamethyl-10,18-dioxo-1-oxacyclooctadeca-8,14-dien-2-yl]propanoic acid is sourced from PubChem (CID 156582943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).