5-[[15-(2-acetyloxypropan-2-yl)-6,11-dihydroxy-5,12-dimethyl-4-oxatricyclo[10.3.0.03,5]pentadec-9-en-9-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid

C28H44O10 — CID 162971263

IUPAC5-[[15-(2-acetyloxypropan-2-yl)-6,11-dihydroxy-5,12-dimethyl-4-oxatricyclo[10.3.0.03,5]pentadec-9-en-9-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid
SMILESCC(=O)OC(C)(C)C1CCC2(C)C(O)C=C(COC(=O)CC(C)(O)CC(=O)O)CCC(O)C3(C)OC3CC12
InChIInChI=1S/C28H44O10/c1-16(29)37-25(2,3)18-9-10-27(5)19(18)12-22-28(6,38-22)20(30)8-7-17(11-21(27)31)15-36-24(34)14-26(4,35)13-23(32)33/h11,18-22,30-31,35H,7-10,12-15H2,1-6H3,(H,32,33)
InChIKeyBHBXKBYEDRBUAQ-UHFFFAOYSA-N
MW540.65 g/mol
LogP2.51
Rot. Bonds8

About 5-[[15-(2-acetyloxypropan-2-yl)-6,11-dihydroxy-5,12-dimethyl-4-oxatricyclo[10.3.0.03,5]pentadec-9-en-9-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid

5-[[15-(2-acetyloxypropan-2-yl)-6,11-dihydroxy-5,12-dimethyl-4-oxatricyclo[10.3.0.03,5]pentadec-9-en-9-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid (PubChem CID 162971263) has the molecular formula C28H44O10 and a molecular weight of 540.65 g/mol. Its IUPAC name is 5-[[15-(2-acetyloxypropan-2-yl)-6,11-dihydroxy-5,12-dimethyl-4-oxatricyclo[10.3.0.03,5]pentadec-9-en-9-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[15-(2-acetyloxypropan-2-yl)-6,11-dihydroxy-5,12-dimethyl-4-oxatricyclo[10.3.0.03,5]pentadec-9-en-9-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid
PubChem CID162971263
Molecular FormulaC28H44O10
Molecular Weight540.65 g/mol
Exact Mass540.29
IUPAC Name5-[[15-(2-acetyloxypropan-2-yl)-6,11-dihydroxy-5,12-dimethyl-4-oxatricyclo[10.3.0.03,5]pentadec-9-en-9-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid
SMILESCC(=O)OC(C)(C)C1CCC2(C)C(O)C=C(COC(=O)CC(C)(O)CC(=O)O)CCC(O)C3(C)OC3CC12
InChIInChI=1S/C28H44O10/c1-16(29)37-25(2,3)18-9-10-27(5)19(18)12-22-28(6,38-22)20(30)8-7-17(11-21(27)31)15-36-24(34)14-26(4,35)13-23(32)33/h11,18-22,30-31,35H,7-10,12-15H2,1-6H3,(H,32,33)
InChIKeyBHBXKBYEDRBUAQ-UHFFFAOYSA-N
XLogP2.51
TPSA163.12 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.65
LogP ≤ 52.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[15-(2-acetyloxypropan-2-yl)-6,11-dihydroxy-5,12-dimethyl-4-oxatricyclo[10.3.0.03,5]pentadec-9-en-9-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid?
The IUPAC name of 5-[[15-(2-acetyloxypropan-2-yl)-6,11-dihydroxy-5,12-dimethyl-4-oxatricyclo[10.3.0.03,5]pentadec-9-en-9-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid (CID 162971263) is 5-[[15-(2-acetyloxypropan-2-yl)-6,11-dihydroxy-5,12-dimethyl-4-oxatricyclo[10.3.0.03,5]pentadec-9-en-9-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid.
What is the SMILES notation for 5-[[15-(2-acetyloxypropan-2-yl)-6,11-dihydroxy-5,12-dimethyl-4-oxatricyclo[10.3.0.03,5]pentadec-9-en-9-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid?
The canonical SMILES for 5-[[15-(2-acetyloxypropan-2-yl)-6,11-dihydroxy-5,12-dimethyl-4-oxatricyclo[10.3.0.03,5]pentadec-9-en-9-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid is CC(=O)OC(C)(C)C1CCC2(C)C(O)C=C(COC(=O)CC(C)(O)CC(=O)O)CCC(O)C3(C)OC3CC12.
What is the InChIKey of 5-[[15-(2-acetyloxypropan-2-yl)-6,11-dihydroxy-5,12-dimethyl-4-oxatricyclo[10.3.0.03,5]pentadec-9-en-9-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid?
The InChIKey is BHBXKBYEDRBUAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44O10/c1-16(29)37-25(2,3)18-9-10-27(5)19(18)12-22-28(6,38-22)20(30)8-7-17(11-21(27)31)15-36-24(34)14-26(4,35)13-23(32)33/h11,18-22,30-31,35H,7-10,12-15H2,1-6H3,(H,32,33).
What are the key properties of 5-[[15-(2-acetyloxypropan-2-yl)-6,11-dihydroxy-5,12-dimethyl-4-oxatricyclo[10.3.0.03,5]pentadec-9-en-9-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid?
5-[[15-(2-acetyloxypropan-2-yl)-6,11-dihydroxy-5,12-dimethyl-4-oxatricyclo[10.3.0.03,5]pentadec-9-en-9-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid has a molecular weight of 540.65 g/mol, XLogP of 2.51, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[15-(2-acetyloxypropan-2-yl)-6,11-dihydroxy-5,12-dimethyl-4-oxatricyclo[10.3.0.03,5]pentadec-9-en-9-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid is sourced from PubChem (CID 162971263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).