1-[(1S,2R,3S,4S,6R,7R)-4-deuteriocarbonyl-8,9,10-trioxatricyclo[5.2.1.02,6]decan-3-yl]ethanone

C10H12O5 — CID 10632374

IUPAC1-[(1S,2R,3S,4S,6R,7R)-4-deuteriocarbonyl-8,9,10-trioxatricyclo[5.2.1.02,6]decan-3-yl]ethanone
SMILES[2H]C(=O)[C@H]1C[C@H]2[C@H]3OO[C@H](O3)[C@H]2[C@H]1C(C)=O
InChIInChI=1S/C10H12O5/c1-4(12)7-5(3-11)2-6-8(7)10-13-9(6)14-15-10/h3,5-10H,2H2,1H3/t5-,6-,7+,8-,9-,10+/m1/s1/i3D
InChIKeyGWWPRKACQDRKPL-ULFCZSBBSA-N
MW213.21 g/mol
LogP0.29
Rot. Bonds2

About 1-[(1S,2R,3S,4S,6R,7R)-4-deuteriocarbonyl-8,9,10-trioxatricyclo[5.2.1.02,6]decan-3-yl]ethanone

1-[(1S,2R,3S,4S,6R,7R)-4-deuteriocarbonyl-8,9,10-trioxatricyclo[5.2.1.02,6]decan-3-yl]ethanone (PubChem CID 10632374) has the molecular formula C10H12O5 and a molecular weight of 213.21 g/mol. Its IUPAC name is 1-[(1S,2R,3S,4S,6R,7R)-4-deuteriocarbonyl-8,9,10-trioxatricyclo[5.2.1.02,6]decan-3-yl]ethanone.

Molecular Properties

Compound Name1-[(1S,2R,3S,4S,6R,7R)-4-deuteriocarbonyl-8,9,10-trioxatricyclo[5.2.1.02,6]decan-3-yl]ethanone
PubChem CID10632374
Molecular FormulaC10H12O5
Molecular Weight213.21 g/mol
Exact Mass213.07
IUPAC Name1-[(1S,2R,3S,4S,6R,7R)-4-deuteriocarbonyl-8,9,10-trioxatricyclo[5.2.1.02,6]decan-3-yl]ethanone
SMILES[2H]C(=O)[C@H]1C[C@H]2[C@H]3OO[C@H](O3)[C@H]2[C@H]1C(C)=O
InChIInChI=1S/C10H12O5/c1-4(12)7-5(3-11)2-6-8(7)10-13-9(6)14-15-10/h3,5-10H,2H2,1H3/t5-,6-,7+,8-,9-,10+/m1/s1/i3D
InChIKeyGWWPRKACQDRKPL-ULFCZSBBSA-N
XLogP0.29
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.21
LogP ≤ 50.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R,3S,4S,6R,7R)-4-deuteriocarbonyl-8,9,10-trioxatricyclo[5.2.1.02,6]decan-3-yl]ethanone?
The IUPAC name of 1-[(1S,2R,3S,4S,6R,7R)-4-deuteriocarbonyl-8,9,10-trioxatricyclo[5.2.1.02,6]decan-3-yl]ethanone (CID 10632374) is 1-[(1S,2R,3S,4S,6R,7R)-4-deuteriocarbonyl-8,9,10-trioxatricyclo[5.2.1.02,6]decan-3-yl]ethanone.
What is the SMILES notation for 1-[(1S,2R,3S,4S,6R,7R)-4-deuteriocarbonyl-8,9,10-trioxatricyclo[5.2.1.02,6]decan-3-yl]ethanone?
The canonical SMILES for 1-[(1S,2R,3S,4S,6R,7R)-4-deuteriocarbonyl-8,9,10-trioxatricyclo[5.2.1.02,6]decan-3-yl]ethanone is [2H]C(=O)[C@H]1C[C@H]2[C@H]3OO[C@H](O3)[C@H]2[C@H]1C(C)=O.
What is the InChIKey of 1-[(1S,2R,3S,4S,6R,7R)-4-deuteriocarbonyl-8,9,10-trioxatricyclo[5.2.1.02,6]decan-3-yl]ethanone?
The InChIKey is GWWPRKACQDRKPL-ULFCZSBBSA-N. The full InChI is InChI=1S/C10H12O5/c1-4(12)7-5(3-11)2-6-8(7)10-13-9(6)14-15-10/h3,5-10H,2H2,1H3/t5-,6-,7+,8-,9-,10+/m1/s1/i3D.
What are the key properties of 1-[(1S,2R,3S,4S,6R,7R)-4-deuteriocarbonyl-8,9,10-trioxatricyclo[5.2.1.02,6]decan-3-yl]ethanone?
1-[(1S,2R,3S,4S,6R,7R)-4-deuteriocarbonyl-8,9,10-trioxatricyclo[5.2.1.02,6]decan-3-yl]ethanone has a molecular weight of 213.21 g/mol, XLogP of 0.29, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R,3S,4S,6R,7R)-4-deuteriocarbonyl-8,9,10-trioxatricyclo[5.2.1.02,6]decan-3-yl]ethanone is sourced from PubChem (CID 10632374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).