(2R)-2-[(2S,5S,7R,10R,12S,13S,17S)-10,12-dihydroxy-5,7,9,13,15,17-hexamethyl-18-oxo-1-oxacyclooctadeca-8,14-dien-2-yl]propanoic acid

C26H44O6 — CID 156582946

IUPAC(2R)-2-[(2S,5S,7R,10R,12S,13S,17S)-10,12-dihydroxy-5,7,9,13,15,17-hexamethyl-18-oxo-1-oxacyclooctadeca-8,14-dien-2-yl]propanoic acid
SMILESCC1=C[C@H](C)[C@@H](O)C[C@@H](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/C26H44O6/c1-15-8-9-24(21(7)25(29)30)32-26(31)20(6)13-17(3)12-19(5)23(28)14-22(27)18(4)11-16(2)10-15/h11-12,15-16,19-24,27-28H,8-10,13-14H2,1-7H3,(H,29,30)/t15-,16+,19-,20-,21+,22+,23-,24-/m0/s1
InChIKeyAASGDXOBGDUOJJ-XJHWUDEASA-N
MW452.63 g/mol
LogP4.74
Rot. Bonds2

About (2R)-2-[(2S,5S,7R,10R,12S,13S,17S)-10,12-dihydroxy-5,7,9,13,15,17-hexamethyl-18-oxo-1-oxacyclooctadeca-8,14-dien-2-yl]propanoic acid

(2R)-2-[(2S,5S,7R,10R,12S,13S,17S)-10,12-dihydroxy-5,7,9,13,15,17-hexamethyl-18-oxo-1-oxacyclooctadeca-8,14-dien-2-yl]propanoic acid (PubChem CID 156582946) has the molecular formula C26H44O6 and a molecular weight of 452.63 g/mol. Its IUPAC name is (2R)-2-[(2S,5S,7R,10R,12S,13S,17S)-10,12-dihydroxy-5,7,9,13,15,17-hexamethyl-18-oxo-1-oxacyclooctadeca-8,14-dien-2-yl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2S,5S,7R,10R,12S,13S,17S)-10,12-dihydroxy-5,7,9,13,15,17-hexamethyl-18-oxo-1-oxacyclooctadeca-8,14-dien-2-yl]propanoic acid
PubChem CID156582946
Molecular FormulaC26H44O6
Molecular Weight452.63 g/mol
Exact Mass452.31
IUPAC Name(2R)-2-[(2S,5S,7R,10R,12S,13S,17S)-10,12-dihydroxy-5,7,9,13,15,17-hexamethyl-18-oxo-1-oxacyclooctadeca-8,14-dien-2-yl]propanoic acid
SMILESCC1=C[C@H](C)[C@@H](O)C[C@@H](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/C26H44O6/c1-15-8-9-24(21(7)25(29)30)32-26(31)20(6)13-17(3)12-19(5)23(28)14-22(27)18(4)11-16(2)10-15/h11-12,15-16,19-24,27-28H,8-10,13-14H2,1-7H3,(H,29,30)/t15-,16+,19-,20-,21+,22+,23-,24-/m0/s1
InChIKeyAASGDXOBGDUOJJ-XJHWUDEASA-N
XLogP4.74
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.63
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R)-2-[(2S,5S,7R,10R,12S,13S,17S)-10,12-dihydroxy-5,7,9,13,15,17-hexamethyl-18-oxo-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,10R,12S,13S,17S)-10,12-dihydroxy-5,7,9,13,15,17-hexamethyl-18-oxo-1-oxacyclooctadeca-8,14-dien-2-yl]propanoic acid?
The IUPAC name of (2R)-2-[(2S,5S,7R,10R,12S,13S,17S)-10,12-dihydroxy-5,7,9,13,15,17-hexamethyl-18-oxo-1-oxacyclooctadeca-8,14-dien-2-yl]propanoic acid (CID 156582946) is (2R)-2-[(2S,5S,7R,10R,12S,13S,17S)-10,12-dihydroxy-5,7,9,13,15,17-hexamethyl-18-oxo-1-oxacyclooctadeca-8,14-dien-2-yl]propanoic acid.
What is the SMILES notation for (2R)-2-[(2S,5S,7R,10R,12S,13S,17S)-10,12-dihydroxy-5,7,9,13,15,17-hexamethyl-18-oxo-1-oxacyclooctadeca-8,14-dien-2-yl]propanoic acid?
The canonical SMILES for (2R)-2-[(2S,5S,7R,10R,12S,13S,17S)-10,12-dihydroxy-5,7,9,13,15,17-hexamethyl-18-oxo-1-oxacyclooctadeca-8,14-dien-2-yl]propanoic acid is CC1=C[C@H](C)[C@@H](O)C[C@@H](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,10R,12S,13S,17S)-10,12-dihydroxy-5,7,9,13,15,17-hexamethyl-18-oxo-1-oxacyclooctadeca-8,14-dien-2-yl]propanoic acid?
The InChIKey is AASGDXOBGDUOJJ-XJHWUDEASA-N. The full InChI is InChI=1S/C26H44O6/c1-15-8-9-24(21(7)25(29)30)32-26(31)20(6)13-17(3)12-19(5)23(28)14-22(27)18(4)11-16(2)10-15/h11-12,15-16,19-24,27-28H,8-10,13-14H2,1-7H3,(H,29,30)/t15-,16+,19-,20-,21+,22+,23-,24-/m0/s1.
What are the key properties of (2R)-2-[(2S,5S,7R,10R,12S,13S,17S)-10,12-dihydroxy-5,7,9,13,15,17-hexamethyl-18-oxo-1-oxacyclooctadeca-8,14-dien-2-yl]propanoic acid?
(2R)-2-[(2S,5S,7R,10R,12S,13S,17S)-10,12-dihydroxy-5,7,9,13,15,17-hexamethyl-18-oxo-1-oxacyclooctadeca-8,14-dien-2-yl]propanoic acid has a molecular weight of 452.63 g/mol, XLogP of 4.74, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2S,5S,7R,10R,12S,13S,17S)-10,12-dihydroxy-5,7,9,13,15,17-hexamethyl-18-oxo-1-oxacyclooctadeca-8,14-dien-2-yl]propanoic acid is sourced from PubChem (CID 156582946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).