2-[(1S,6S,7S,11R,13R,16R,17S)-7-hydroxy-6,10,16-trimethyl-4,8,15-trioxo-3,14-dioxatetracyclo[11.4.0.01,5.06,11]heptadec-9-en-17-yl]acetic acid

C20H24O8 — CID 102316545

IUPAC2-[(1S,6S,7S,11R,13R,16R,17S)-7-hydroxy-6,10,16-trimethyl-4,8,15-trioxo-3,14-dioxatetracyclo[11.4.0.01,5.06,11]heptadec-9-en-17-yl]acetic acid
SMILESCC1=CC(=O)[C@@H](O)[C@]2(C)C3C(=O)OC[C@@]34[C@@H](C[C@H]12)OC(=O)[C@H](C)[C@@H]4CC(=O)O
InChIInChI=1S/C20H24O8/c1-8-4-12(21)16(24)19(3)10(8)5-13-20(7-27-18(26)15(19)20)11(6-14(22)23)9(2)17(25)28-13/h4,9-11,13,15-16,24H,5-7H2,1-3H3,(H,22,23)/t9-,10-,11+,13-,15?,16-,19+,20-/m1/s1
InChIKeyHEARPDWGNHOTSL-VRQCDGKKSA-N
MW392.40 g/mol
LogP0.71
Rot. Bonds2

About 2-[(1S,6S,7S,11R,13R,16R,17S)-7-hydroxy-6,10,16-trimethyl-4,8,15-trioxo-3,14-dioxatetracyclo[11.4.0.01,5.06,11]heptadec-9-en-17-yl]acetic acid

2-[(1S,6S,7S,11R,13R,16R,17S)-7-hydroxy-6,10,16-trimethyl-4,8,15-trioxo-3,14-dioxatetracyclo[11.4.0.01,5.06,11]heptadec-9-en-17-yl]acetic acid (PubChem CID 102316545) has the molecular formula C20H24O8 and a molecular weight of 392.40 g/mol. Its IUPAC name is 2-[(1S,6S,7S,11R,13R,16R,17S)-7-hydroxy-6,10,16-trimethyl-4,8,15-trioxo-3,14-dioxatetracyclo[11.4.0.01,5.06,11]heptadec-9-en-17-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S,6S,7S,11R,13R,16R,17S)-7-hydroxy-6,10,16-trimethyl-4,8,15-trioxo-3,14-dioxatetracyclo[11.4.0.01,5.06,11]heptadec-9-en-17-yl]acetic acid
PubChem CID102316545
Molecular FormulaC20H24O8
Molecular Weight392.40 g/mol
Exact Mass392.15
IUPAC Name2-[(1S,6S,7S,11R,13R,16R,17S)-7-hydroxy-6,10,16-trimethyl-4,8,15-trioxo-3,14-dioxatetracyclo[11.4.0.01,5.06,11]heptadec-9-en-17-yl]acetic acid
SMILESCC1=CC(=O)[C@@H](O)[C@]2(C)C3C(=O)OC[C@@]34[C@@H](C[C@H]12)OC(=O)[C@H](C)[C@@H]4CC(=O)O
InChIInChI=1S/C20H24O8/c1-8-4-12(21)16(24)19(3)10(8)5-13-20(7-27-18(26)15(19)20)11(6-14(22)23)9(2)17(25)28-13/h4,9-11,13,15-16,24H,5-7H2,1-3H3,(H,22,23)/t9-,10-,11+,13-,15?,16-,19+,20-/m1/s1
InChIKeyHEARPDWGNHOTSL-VRQCDGKKSA-N
XLogP0.71
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.40
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[(1S,6S,7S,11R,13R,16R,17S)-7-hydroxy-6,10,16-trimethyl-4,8,15-trioxo-3,14-dioxatetracyclo[11.4.0.01,5.06,11]heptadec-9-en-17-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,6S,7S,11R,13R,16R,17S)-7-hydroxy-6,10,16-trimethyl-4,8,15-trioxo-3,14-dioxatetracyclo[11.4.0.01,5.06,11]heptadec-9-en-17-yl]acetic acid?
The IUPAC name of 2-[(1S,6S,7S,11R,13R,16R,17S)-7-hydroxy-6,10,16-trimethyl-4,8,15-trioxo-3,14-dioxatetracyclo[11.4.0.01,5.06,11]heptadec-9-en-17-yl]acetic acid (CID 102316545) is 2-[(1S,6S,7S,11R,13R,16R,17S)-7-hydroxy-6,10,16-trimethyl-4,8,15-trioxo-3,14-dioxatetracyclo[11.4.0.01,5.06,11]heptadec-9-en-17-yl]acetic acid.
What is the SMILES notation for 2-[(1S,6S,7S,11R,13R,16R,17S)-7-hydroxy-6,10,16-trimethyl-4,8,15-trioxo-3,14-dioxatetracyclo[11.4.0.01,5.06,11]heptadec-9-en-17-yl]acetic acid?
The canonical SMILES for 2-[(1S,6S,7S,11R,13R,16R,17S)-7-hydroxy-6,10,16-trimethyl-4,8,15-trioxo-3,14-dioxatetracyclo[11.4.0.01,5.06,11]heptadec-9-en-17-yl]acetic acid is CC1=CC(=O)[C@@H](O)[C@]2(C)C3C(=O)OC[C@@]34[C@@H](C[C@H]12)OC(=O)[C@H](C)[C@@H]4CC(=O)O.
What is the InChIKey of 2-[(1S,6S,7S,11R,13R,16R,17S)-7-hydroxy-6,10,16-trimethyl-4,8,15-trioxo-3,14-dioxatetracyclo[11.4.0.01,5.06,11]heptadec-9-en-17-yl]acetic acid?
The InChIKey is HEARPDWGNHOTSL-VRQCDGKKSA-N. The full InChI is InChI=1S/C20H24O8/c1-8-4-12(21)16(24)19(3)10(8)5-13-20(7-27-18(26)15(19)20)11(6-14(22)23)9(2)17(25)28-13/h4,9-11,13,15-16,24H,5-7H2,1-3H3,(H,22,23)/t9-,10-,11+,13-,15?,16-,19+,20-/m1/s1.
What are the key properties of 2-[(1S,6S,7S,11R,13R,16R,17S)-7-hydroxy-6,10,16-trimethyl-4,8,15-trioxo-3,14-dioxatetracyclo[11.4.0.01,5.06,11]heptadec-9-en-17-yl]acetic acid?
2-[(1S,6S,7S,11R,13R,16R,17S)-7-hydroxy-6,10,16-trimethyl-4,8,15-trioxo-3,14-dioxatetracyclo[11.4.0.01,5.06,11]heptadec-9-en-17-yl]acetic acid has a molecular weight of 392.40 g/mol, XLogP of 0.71, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,6S,7S,11R,13R,16R,17S)-7-hydroxy-6,10,16-trimethyl-4,8,15-trioxo-3,14-dioxatetracyclo[11.4.0.01,5.06,11]heptadec-9-en-17-yl]acetic acid is sourced from PubChem (CID 102316545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).