(1R,2R,6R,7S)-1-(1,3-dioxolan-2-yl)-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-3-one

C11H12O5 — CID 23259974

IUPAC(1R,2R,6R,7S)-1-(1,3-dioxolan-2-yl)-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-3-one
SMILESO=C1OC[C@@H]2[C@@H]3C=C[C@@](C4OCCO4)(O3)[C@H]12
InChIInChI=1S/C11H12O5/c12-9-8-6(5-15-9)7-1-2-11(8,16-7)10-13-3-4-14-10/h1-2,6-8,10H,3-5H2/t6-,7+,8+,11-/m1/s1
InChIKeyUTKUCUNROYCNMU-OFHVYEONSA-N
MW224.21 g/mol
LogP-0.14
Rot. Bonds1

About (1R,2R,6R,7S)-1-(1,3-dioxolan-2-yl)-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-3-one

(1R,2R,6R,7S)-1-(1,3-dioxolan-2-yl)-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-3-one (PubChem CID 23259974) has the molecular formula C11H12O5 and a molecular weight of 224.21 g/mol. Its IUPAC name is (1R,2R,6R,7S)-1-(1,3-dioxolan-2-yl)-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-3-one.

Molecular Properties

Compound Name(1R,2R,6R,7S)-1-(1,3-dioxolan-2-yl)-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-3-one
PubChem CID23259974
Molecular FormulaC11H12O5
Molecular Weight224.21 g/mol
Exact Mass224.07
IUPAC Name(1R,2R,6R,7S)-1-(1,3-dioxolan-2-yl)-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-3-one
SMILESO=C1OC[C@@H]2[C@@H]3C=C[C@@](C4OCCO4)(O3)[C@H]12
InChIInChI=1S/C11H12O5/c12-9-8-6(5-15-9)7-1-2-11(8,16-7)10-13-3-4-14-10/h1-2,6-8,10H,3-5H2/t6-,7+,8+,11-/m1/s1
InChIKeyUTKUCUNROYCNMU-OFHVYEONSA-N
XLogP-0.14
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.21
LogP ≤ 5-0.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1S,2S,6S,7R)-7-(1,3-dioxolan-2-yl)-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-3-one
CID 23259973
methyl (1S,2R,6S,7R)-3-oxo-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-1-carboxylate
CID 100875365
(3aS,4R,7R,7aS)-7-(1,3-dioxolan-2-yl)-2-[4-[(4-methylphenyl)diazenyl]phenyl]-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 126291211
(3aS,4R,7R,7aR)-2-(3,4-dimethylphenyl)-7-(1,3-dioxolan-2-yl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 126283474
(3aR,4R,7R,7aS)-2-(2-bromophenyl)-7-(1,3-dioxolan-2-yl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 126286226
(3aS,4R,7R,7aS)-7-(1,3-dioxolan-2-yl)-2-naphthalen-1-yl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 124763406
(1R,2S,6R,7R)-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-3-one
CID 124604928
(1R,2R,6R,7S)-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-3-one
CID 124639177
(1S,2R,6R,7R)-1-(iodomethyl)-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one
CID 10851298
(3aS,4R,7S,7aR)-2-(4-chlorophenyl)-4-(1,3-dioxolan-2-yl)-7-methyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 7499908
(1S,2R,3S,7S,16R,17S,18R)-15-oxo-6,21-dioxa-14-azahexacyclo[16.2.1.01,16.02,14.03,7.08,13]henicosa-8,10,12,19-tetraene-17-carboxylic acid
CID 98237892
(1S,2R,3S,7R,16S,17R,18R)-15-oxo-6,21-dioxa-14-azahexacyclo[16.2.1.01,16.02,14.03,7.08,13]henicosa-8,10,12,19-tetraene-17-carboxylic acid
CID 124536591

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6R,7S)-1-(1,3-dioxolan-2-yl)-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-3-one?
The IUPAC name of (1R,2R,6R,7S)-1-(1,3-dioxolan-2-yl)-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-3-one (CID 23259974) is (1R,2R,6R,7S)-1-(1,3-dioxolan-2-yl)-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-3-one.
What is the SMILES notation for (1R,2R,6R,7S)-1-(1,3-dioxolan-2-yl)-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-3-one?
The canonical SMILES for (1R,2R,6R,7S)-1-(1,3-dioxolan-2-yl)-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-3-one is O=C1OC[C@@H]2[C@@H]3C=C[C@@](C4OCCO4)(O3)[C@H]12.
What is the InChIKey of (1R,2R,6R,7S)-1-(1,3-dioxolan-2-yl)-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-3-one?
The InChIKey is UTKUCUNROYCNMU-OFHVYEONSA-N. The full InChI is InChI=1S/C11H12O5/c12-9-8-6(5-15-9)7-1-2-11(8,16-7)10-13-3-4-14-10/h1-2,6-8,10H,3-5H2/t6-,7+,8+,11-/m1/s1.
What are the key properties of (1R,2R,6R,7S)-1-(1,3-dioxolan-2-yl)-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-3-one?
(1R,2R,6R,7S)-1-(1,3-dioxolan-2-yl)-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-3-one has a molecular weight of 224.21 g/mol, XLogP of -0.14, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6R,7S)-1-(1,3-dioxolan-2-yl)-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-3-one is sourced from PubChem (CID 23259974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).