2-[(1S,5S,7S)-4-oxo-3,10-dioxatricyclo[5.2.1.01,5]dec-8-en-5-yl]acetic acid

C10H10O5 — CID 131998901

IUPAC2-[(1S,5S,7S)-4-oxo-3,10-dioxatricyclo[5.2.1.01,5]dec-8-en-5-yl]acetic acid
SMILESO=C(O)C[C@@]12C[C@H]3C=C[C@]1(COC2=O)O3
InChIInChI=1S/C10H10O5/c11-7(12)4-9-3-6-1-2-10(9,15-6)5-14-8(9)13/h1-2,6H,3-5H2,(H,11,12)/t6-,9-,10-/m1/s1
InChIKeyFDDRXUFWBKWSHY-BDODKLCJSA-N
MW210.18 g/mol
LogP0.10
Rot. Bonds2

About 2-[(1S,5S,7S)-4-oxo-3,10-dioxatricyclo[5.2.1.01,5]dec-8-en-5-yl]acetic acid

2-[(1S,5S,7S)-4-oxo-3,10-dioxatricyclo[5.2.1.01,5]dec-8-en-5-yl]acetic acid (PubChem CID 131998901) has the molecular formula C10H10O5 and a molecular weight of 210.18 g/mol. Its IUPAC name is 2-[(1S,5S,7S)-4-oxo-3,10-dioxatricyclo[5.2.1.01,5]dec-8-en-5-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S,5S,7S)-4-oxo-3,10-dioxatricyclo[5.2.1.01,5]dec-8-en-5-yl]acetic acid
PubChem CID131998901
Molecular FormulaC10H10O5
Molecular Weight210.18 g/mol
Exact Mass210.05
IUPAC Name2-[(1S,5S,7S)-4-oxo-3,10-dioxatricyclo[5.2.1.01,5]dec-8-en-5-yl]acetic acid
SMILESO=C(O)C[C@@]12C[C@H]3C=C[C@]1(COC2=O)O3
InChIInChI=1S/C10H10O5/c11-7(12)4-9-3-6-1-2-10(9,15-6)5-14-8(9)13/h1-2,6H,3-5H2,(H,11,12)/t6-,9-,10-/m1/s1
InChIKeyFDDRXUFWBKWSHY-BDODKLCJSA-N
XLogP0.10
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.18
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3a,4,7,7a-Tetrahydro-4-(hydroxymethyl)-4,7-epoxyisobenzofuran-1,3-dione
CID 12871946
(1,3-Dioxo-3,3a,7,7a-tetrahydro-4,7-epoxy-2-benzofuran-4(1h)-yl)methyl acetate
CID 235710
4,7-Epoxyisobenzofuran-1(3H)-one, 3a,4,7,7a-tetrahydro-4-[(2-propynyloxy)methyl]-
CID 384154
1-(Acetyloxymethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid
CID 44297318
(3S,3aS,6R,7R,7aR)-Menthyl-1,6,7,7a-tetrahydro-3-(1,1-dimethylethyl)-1-oxo-3H-3a,6-epoxyisobenzofuran-7-carboxylate
CID 11108279
1-[(Vinyloxy)methyl]-4,10-dioxatricyclo-[5,2,1,0 2,6]-dec-8-ene-3,5-dione
CID 129752129
(1S,7R)-1-(hydroxymethyl)-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 134995707
Methyl 3-oxo-4,10-dioxatricyclo[5.2.1.0~2,6~]dec-8-ene-1-carboxylate
CID 3252543
4-Oxo-3,10-dioxatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 12711066
3,10-Dioxatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 14532642
7-Oxabicyclo[2.2.1]hept-5-ene-1,2-dicarboxylic acid
CID 19824847
Spiro[7-oxabicyclo[2.2.1]hept-2-ene-5,3'-oxolane]-2',5'-dione
CID 20789742

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,5S,7S)-4-oxo-3,10-dioxatricyclo[5.2.1.01,5]dec-8-en-5-yl]acetic acid?
The IUPAC name of 2-[(1S,5S,7S)-4-oxo-3,10-dioxatricyclo[5.2.1.01,5]dec-8-en-5-yl]acetic acid (CID 131998901) is 2-[(1S,5S,7S)-4-oxo-3,10-dioxatricyclo[5.2.1.01,5]dec-8-en-5-yl]acetic acid.
What is the SMILES notation for 2-[(1S,5S,7S)-4-oxo-3,10-dioxatricyclo[5.2.1.01,5]dec-8-en-5-yl]acetic acid?
The canonical SMILES for 2-[(1S,5S,7S)-4-oxo-3,10-dioxatricyclo[5.2.1.01,5]dec-8-en-5-yl]acetic acid is O=C(O)C[C@@]12C[C@H]3C=C[C@]1(COC2=O)O3.
What is the InChIKey of 2-[(1S,5S,7S)-4-oxo-3,10-dioxatricyclo[5.2.1.01,5]dec-8-en-5-yl]acetic acid?
The InChIKey is FDDRXUFWBKWSHY-BDODKLCJSA-N. The full InChI is InChI=1S/C10H10O5/c11-7(12)4-9-3-6-1-2-10(9,15-6)5-14-8(9)13/h1-2,6H,3-5H2,(H,11,12)/t6-,9-,10-/m1/s1.
What are the key properties of 2-[(1S,5S,7S)-4-oxo-3,10-dioxatricyclo[5.2.1.01,5]dec-8-en-5-yl]acetic acid?
2-[(1S,5S,7S)-4-oxo-3,10-dioxatricyclo[5.2.1.01,5]dec-8-en-5-yl]acetic acid has a molecular weight of 210.18 g/mol, XLogP of 0.10, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,5S,7S)-4-oxo-3,10-dioxatricyclo[5.2.1.01,5]dec-8-en-5-yl]acetic acid is sourced from PubChem (CID 131998901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).