3-[(1S,5S,7S,9S,12R)-12-hydroxy-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoic acid

C17H22O5 — CID 54581061

IUPAC3-[(1S,5S,7S,9S,12R)-12-hydroxy-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoic acid
SMILESCC1(CCC(=O)O)C(=O)C=C[C@]23CC4C[C@H](O[C@]4(C)[C@@H]2O)C13
InChIInChI=1S/C17H22O5/c1-15(5-4-12(19)20)11(18)3-6-17-8-9-7-10(13(15)17)22-16(9,2)14(17)21/h3,6,9-10,13-14,21H,4-5,7-8H2,1-2H3,(H,19,20)/t9?,10-,13?,14-,15?,16-,17+/m0/s1
InChIKeyTVMUTJRGKLRTET-YVZZGXRQSA-N
MW306.36 g/mol
LogP1.54
Rot. Bonds3

About 3-[(1S,5S,7S,9S,12R)-12-hydroxy-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoic acid

3-[(1S,5S,7S,9S,12R)-12-hydroxy-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoic acid (PubChem CID 54581061) has the molecular formula C17H22O5 and a molecular weight of 306.36 g/mol. Its IUPAC name is 3-[(1S,5S,7S,9S,12R)-12-hydroxy-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[(1S,5S,7S,9S,12R)-12-hydroxy-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoic acid
PubChem CID54581061
Molecular FormulaC17H22O5
Molecular Weight306.36 g/mol
Exact Mass306.15
IUPAC Name3-[(1S,5S,7S,9S,12R)-12-hydroxy-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoic acid
SMILESCC1(CCC(=O)O)C(=O)C=C[C@]23CC4C[C@H](O[C@]4(C)[C@@H]2O)C13
InChIInChI=1S/C17H22O5/c1-15(5-4-12(19)20)11(18)3-6-17-8-9-7-10(13(15)17)22-16(9,2)14(17)21/h3,6,9-10,13-14,21H,4-5,7-8H2,1-2H3,(H,19,20)/t9?,10-,13?,14-,15?,16-,17+/m0/s1
InChIKeyTVMUTJRGKLRTET-YVZZGXRQSA-N
XLogP1.54
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[(1S,5S,7S,9S,12R)-12-hydroxy-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoic acid with MolForge

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Related Compounds

methyl 3-[(1S,5S,6R,7S,9R,12R)-12-hydroxy-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoate
CID 139583335
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
3-[3-[(1S,5S,7S,9S,10S)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl](113C)propanoylamino]-2,4-dihydroxy(3,5-13C2)cyclohexa-1,3,5-triene-1-carboxylic acid
CID 101454486
3-[3-[(1S,5S,6R,7S,9S,10S)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2,4-dihydroxybenzamide
CID 25111663
2-[[3-[3-[(1S,5S,6R,7S,9S,10S)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2,4-dihydroxybenzoyl]amino]acetic acid
CID 170456046
methyl 3-[3-[(1S,5S,7S,9R)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2,4-dihydroxybenzoate
CID 54584997
3-[(5S)-5-methyl-9-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoic acid
CID 135032378
(1S,5S,6R,7S,9S,10R)-5,9-dimethyl-5-prop-2-enyl-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-4-one
CID 12002656
N-(2,6-dihydroxy-3-methylphenyl)-3-[(5S)-2,5,9-trimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanamide
CID 58130688
2,4-dihydroxy-3-[3-[(5S)-5-methyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]benzoic acid
CID 134839875
2,4-dihydroxy-3-[3-[(5R,6S,9S,11R)-5-methyl-4-oxo-5-tetracyclo[7.3.1.17,11.01,6]tetradec-2-enyl]propanoylamino]benzoic acid
CID 25111815
2,4-dihydroxy-3-[3-[(5S)-5-methyl-4-oxo-5-tetracyclo[7.3.1.17,11.01,6]tetradec-2-enyl]propanoylamino]benzoic acid
CID 16755691

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,5S,7S,9S,12R)-12-hydroxy-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoic acid?
The IUPAC name of 3-[(1S,5S,7S,9S,12R)-12-hydroxy-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoic acid (CID 54581061) is 3-[(1S,5S,7S,9S,12R)-12-hydroxy-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoic acid.
What is the SMILES notation for 3-[(1S,5S,7S,9S,12R)-12-hydroxy-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoic acid?
The canonical SMILES for 3-[(1S,5S,7S,9S,12R)-12-hydroxy-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoic acid is CC1(CCC(=O)O)C(=O)C=C[C@]23CC4C[C@H](O[C@]4(C)[C@@H]2O)C13.
What is the InChIKey of 3-[(1S,5S,7S,9S,12R)-12-hydroxy-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoic acid?
The InChIKey is TVMUTJRGKLRTET-YVZZGXRQSA-N. The full InChI is InChI=1S/C17H22O5/c1-15(5-4-12(19)20)11(18)3-6-17-8-9-7-10(13(15)17)22-16(9,2)14(17)21/h3,6,9-10,13-14,21H,4-5,7-8H2,1-2H3,(H,19,20)/t9?,10-,13?,14-,15?,16-,17+/m0/s1.
What are the key properties of 3-[(1S,5S,7S,9S,12R)-12-hydroxy-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoic acid?
3-[(1S,5S,7S,9S,12R)-12-hydroxy-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoic acid has a molecular weight of 306.36 g/mol, XLogP of 1.54, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,5S,7S,9S,12R)-12-hydroxy-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoic acid is sourced from PubChem (CID 54581061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).