2-[3-[(1S)-1-acetyloxy-2-[(2R,3R,4R)-3-(acetyloxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]phenyl]acetic acid

C21H26O7 — CID 22843171

IUPAC2-[3-[(1S)-1-acetyloxy-2-[(2R,3R,4R)-3-(acetyloxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]phenyl]acetic acid
SMILESCC(=O)OC[C@@H]1[C@H]2CCC(O2)[C@@H]1C[C@H](OC(C)=O)c1cccc(CC(=O)O)c1
InChIInChI=1S/C21H26O7/c1-12(22)26-11-17-16(18-6-7-19(17)28-18)10-20(27-13(2)23)15-5-3-4-14(8-15)9-21(24)25/h3-5,8,16-20H,6-7,9-11H2,1-2H3,(H,24,25)/t16-,17+,18?,19-,20+/m1/s1
InChIKeyQRYUOSBPJYWNNF-MJIXASBWSA-N
MW390.43 g/mol
LogP2.66
Rot. Bonds8

About 2-[3-[(1S)-1-acetyloxy-2-[(2R,3R,4R)-3-(acetyloxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]phenyl]acetic acid

2-[3-[(1S)-1-acetyloxy-2-[(2R,3R,4R)-3-(acetyloxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]phenyl]acetic acid (PubChem CID 22843171) has the molecular formula C21H26O7 and a molecular weight of 390.43 g/mol. Its IUPAC name is 2-[3-[(1S)-1-acetyloxy-2-[(2R,3R,4R)-3-(acetyloxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[(1S)-1-acetyloxy-2-[(2R,3R,4R)-3-(acetyloxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]phenyl]acetic acid
PubChem CID22843171
Molecular FormulaC21H26O7
Molecular Weight390.43 g/mol
Exact Mass390.17
IUPAC Name2-[3-[(1S)-1-acetyloxy-2-[(2R,3R,4R)-3-(acetyloxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]phenyl]acetic acid
SMILESCC(=O)OC[C@@H]1[C@H]2CCC(O2)[C@@H]1C[C@H](OC(C)=O)c1cccc(CC(=O)O)c1
InChIInChI=1S/C21H26O7/c1-12(22)26-11-17-16(18-6-7-19(17)28-18)10-20(27-13(2)23)15-5-3-4-14(8-15)9-21(24)25/h3-5,8,16-20H,6-7,9-11H2,1-2H3,(H,24,25)/t16-,17+,18?,19-,20+/m1/s1
InChIKeyQRYUOSBPJYWNNF-MJIXASBWSA-N
XLogP2.66
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.43
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(1S)-1-acetyloxy-2-[(2R,3R,4R)-3-(acetyloxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]phenyl]acetic acid?
The IUPAC name of 2-[3-[(1S)-1-acetyloxy-2-[(2R,3R,4R)-3-(acetyloxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]phenyl]acetic acid (CID 22843171) is 2-[3-[(1S)-1-acetyloxy-2-[(2R,3R,4R)-3-(acetyloxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[(1S)-1-acetyloxy-2-[(2R,3R,4R)-3-(acetyloxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]phenyl]acetic acid?
The canonical SMILES for 2-[3-[(1S)-1-acetyloxy-2-[(2R,3R,4R)-3-(acetyloxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]phenyl]acetic acid is CC(=O)OC[C@@H]1[C@H]2CCC(O2)[C@@H]1C[C@H](OC(C)=O)c1cccc(CC(=O)O)c1.
What is the InChIKey of 2-[3-[(1S)-1-acetyloxy-2-[(2R,3R,4R)-3-(acetyloxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]phenyl]acetic acid?
The InChIKey is QRYUOSBPJYWNNF-MJIXASBWSA-N. The full InChI is InChI=1S/C21H26O7/c1-12(22)26-11-17-16(18-6-7-19(17)28-18)10-20(27-13(2)23)15-5-3-4-14(8-15)9-21(24)25/h3-5,8,16-20H,6-7,9-11H2,1-2H3,(H,24,25)/t16-,17+,18?,19-,20+/m1/s1.
What are the key properties of 2-[3-[(1S)-1-acetyloxy-2-[(2R,3R,4R)-3-(acetyloxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]phenyl]acetic acid?
2-[3-[(1S)-1-acetyloxy-2-[(2R,3R,4R)-3-(acetyloxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]phenyl]acetic acid has a molecular weight of 390.43 g/mol, XLogP of 2.66, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(1S)-1-acetyloxy-2-[(2R,3R,4R)-3-(acetyloxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]phenyl]acetic acid is sourced from PubChem (CID 22843171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).