5-[(1R,5S,7S,9S,10R,11R)-11-hydroxy-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]-2-methylpentanoic acid

C20H28O5 — CID 134828023

IUPAC5-[(1R,5S,7S,9S,10R,11R)-11-hydroxy-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]-2-methylpentanoic acid
SMILESCC(CCCC1(C)C(=O)C=C[C@@]23C[C@]4(C)O[C@@H](C[C@@H]4[C@H]2O)C13)C(=O)O
InChIInChI=1S/C20H28O5/c1-11(17(23)24)5-4-7-18(2)14(21)6-8-20-10-19(3)12(16(20)22)9-13(25-19)15(18)20/h6,8,11-13,15-16,22H,4-5,7,9-10H2,1-3H3,(H,23,24)/t11?,12-,13+,15?,16-,18?,19+,20+/m1/s1
InChIKeyJLRQZDBEHUSUGY-JYOIRVJWSA-N
MW348.44 g/mol
LogP2.57
Rot. Bonds5

About 5-[(1R,5S,7S,9S,10R,11R)-11-hydroxy-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]-2-methylpentanoic acid

5-[(1R,5S,7S,9S,10R,11R)-11-hydroxy-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]-2-methylpentanoic acid (PubChem CID 134828023) has the molecular formula C20H28O5 and a molecular weight of 348.44 g/mol. Its IUPAC name is 5-[(1R,5S,7S,9S,10R,11R)-11-hydroxy-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]-2-methylpentanoic acid.

Molecular Properties

Compound Name5-[(1R,5S,7S,9S,10R,11R)-11-hydroxy-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]-2-methylpentanoic acid
PubChem CID134828023
Molecular FormulaC20H28O5
Molecular Weight348.44 g/mol
Exact Mass348.19
IUPAC Name5-[(1R,5S,7S,9S,10R,11R)-11-hydroxy-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]-2-methylpentanoic acid
SMILESCC(CCCC1(C)C(=O)C=C[C@@]23C[C@]4(C)O[C@@H](C[C@@H]4[C@H]2O)C13)C(=O)O
InChIInChI=1S/C20H28O5/c1-11(17(23)24)5-4-7-18(2)14(21)6-8-20-10-19(3)12(16(20)22)9-13(25-19)15(18)20/h6,8,11-13,15-16,22H,4-5,7,9-10H2,1-3H3,(H,23,24)/t11?,12-,13+,15?,16-,18?,19+,20+/m1/s1
InChIKeyJLRQZDBEHUSUGY-JYOIRVJWSA-N
XLogP2.57
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-[(1R,5S,7S,9S,10R,11R)-11-hydroxy-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]-2-methylpentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(1R,5S,7S,9S,10R,11R)-11-hydroxy-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]-2-methylpentanoic acid?
The IUPAC name of 5-[(1R,5S,7S,9S,10R,11R)-11-hydroxy-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]-2-methylpentanoic acid (CID 134828023) is 5-[(1R,5S,7S,9S,10R,11R)-11-hydroxy-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]-2-methylpentanoic acid.
What is the SMILES notation for 5-[(1R,5S,7S,9S,10R,11R)-11-hydroxy-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]-2-methylpentanoic acid?
The canonical SMILES for 5-[(1R,5S,7S,9S,10R,11R)-11-hydroxy-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]-2-methylpentanoic acid is CC(CCCC1(C)C(=O)C=C[C@@]23C[C@]4(C)O[C@@H](C[C@@H]4[C@H]2O)C13)C(=O)O.
What is the InChIKey of 5-[(1R,5S,7S,9S,10R,11R)-11-hydroxy-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]-2-methylpentanoic acid?
The InChIKey is JLRQZDBEHUSUGY-JYOIRVJWSA-N. The full InChI is InChI=1S/C20H28O5/c1-11(17(23)24)5-4-7-18(2)14(21)6-8-20-10-19(3)12(16(20)22)9-13(25-19)15(18)20/h6,8,11-13,15-16,22H,4-5,7,9-10H2,1-3H3,(H,23,24)/t11?,12-,13+,15?,16-,18?,19+,20+/m1/s1.
What are the key properties of 5-[(1R,5S,7S,9S,10R,11R)-11-hydroxy-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]-2-methylpentanoic acid?
5-[(1R,5S,7S,9S,10R,11R)-11-hydroxy-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]-2-methylpentanoic acid has a molecular weight of 348.44 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R,5S,7S,9S,10R,11R)-11-hydroxy-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]-2-methylpentanoic acid is sourced from PubChem (CID 134828023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).