[(1R,2S,6R,7R,8S)-4,10-dioxo-3,5,9-trioxatricyclo[5.3.0.02,6]decan-8-yl]methyl acetate

C10H10O7 — CID 102586601

IUPAC[(1R,2S,6R,7R,8S)-4,10-dioxo-3,5,9-trioxatricyclo[5.3.0.02,6]decan-8-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC(=O)[C@H]2[C@@H]3OC(=O)O[C@@H]3[C@H]21
InChIInChI=1S/C10H10O7/c1-3(11)14-2-4-5-6(9(12)15-4)8-7(5)16-10(13)17-8/h4-8H,2H2,1H3/t4-,5+,6-,7-,8+/m1/s1
InChIKeyIPXYMLOOEQHWJI-UOLFYFMNSA-N
MW242.18 g/mol
LogP-0.38
Rot. Bonds2

About [(1R,2S,6R,7R,8S)-4,10-dioxo-3,5,9-trioxatricyclo[5.3.0.02,6]decan-8-yl]methyl acetate

[(1R,2S,6R,7R,8S)-4,10-dioxo-3,5,9-trioxatricyclo[5.3.0.02,6]decan-8-yl]methyl acetate (PubChem CID 102586601) has the molecular formula C10H10O7 and a molecular weight of 242.18 g/mol. Its IUPAC name is [(1R,2S,6R,7R,8S)-4,10-dioxo-3,5,9-trioxatricyclo[5.3.0.02,6]decan-8-yl]methyl acetate.

Molecular Properties

Compound Name[(1R,2S,6R,7R,8S)-4,10-dioxo-3,5,9-trioxatricyclo[5.3.0.02,6]decan-8-yl]methyl acetate
PubChem CID102586601
Molecular FormulaC10H10O7
Molecular Weight242.18 g/mol
Exact Mass242.04
IUPAC Name[(1R,2S,6R,7R,8S)-4,10-dioxo-3,5,9-trioxatricyclo[5.3.0.02,6]decan-8-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC(=O)[C@H]2[C@@H]3OC(=O)O[C@@H]3[C@H]21
InChIInChI=1S/C10H10O7/c1-3(11)14-2-4-5-6(9(12)15-4)8-7(5)16-10(13)17-8/h4-8H,2H2,1H3/t4-,5+,6-,7-,8+/m1/s1
InChIKeyIPXYMLOOEQHWJI-UOLFYFMNSA-N
XLogP-0.38
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.18
LogP ≤ 5-0.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,6R,7R,8S)-4,10-dioxo-3,5,9-trioxatricyclo[5.3.0.02,6]decan-8-yl]methyl acetate?
The IUPAC name of [(1R,2S,6R,7R,8S)-4,10-dioxo-3,5,9-trioxatricyclo[5.3.0.02,6]decan-8-yl]methyl acetate (CID 102586601) is [(1R,2S,6R,7R,8S)-4,10-dioxo-3,5,9-trioxatricyclo[5.3.0.02,6]decan-8-yl]methyl acetate.
What is the SMILES notation for [(1R,2S,6R,7R,8S)-4,10-dioxo-3,5,9-trioxatricyclo[5.3.0.02,6]decan-8-yl]methyl acetate?
The canonical SMILES for [(1R,2S,6R,7R,8S)-4,10-dioxo-3,5,9-trioxatricyclo[5.3.0.02,6]decan-8-yl]methyl acetate is CC(=O)OC[C@H]1OC(=O)[C@H]2[C@@H]3OC(=O)O[C@@H]3[C@H]21.
What is the InChIKey of [(1R,2S,6R,7R,8S)-4,10-dioxo-3,5,9-trioxatricyclo[5.3.0.02,6]decan-8-yl]methyl acetate?
The InChIKey is IPXYMLOOEQHWJI-UOLFYFMNSA-N. The full InChI is InChI=1S/C10H10O7/c1-3(11)14-2-4-5-6(9(12)15-4)8-7(5)16-10(13)17-8/h4-8H,2H2,1H3/t4-,5+,6-,7-,8+/m1/s1.
What are the key properties of [(1R,2S,6R,7R,8S)-4,10-dioxo-3,5,9-trioxatricyclo[5.3.0.02,6]decan-8-yl]methyl acetate?
[(1R,2S,6R,7R,8S)-4,10-dioxo-3,5,9-trioxatricyclo[5.3.0.02,6]decan-8-yl]methyl acetate has a molecular weight of 242.18 g/mol, XLogP of -0.38, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,6R,7R,8S)-4,10-dioxo-3,5,9-trioxatricyclo[5.3.0.02,6]decan-8-yl]methyl acetate is sourced from PubChem (CID 102586601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).