[(1S,2R,5R,6R,7S,8R,10R)-7-acetyloxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl] 2-hydroxyacetate

C19H30O6 — CID 53349919

IUPAC[(1S,2R,5R,6R,7S,8R,10R)-7-acetyloxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl] 2-hydroxyacetate
SMILESCC(=O)O[C@H]1[C@@H]2[C@H](C)CC[C@H]2[C@]2(C)O[C@@]1(C(C)C)C[C@H]2OC(=O)CO
InChIInChI=1S/C19H30O6/c1-10(2)19-8-14(24-15(22)9-20)18(5,25-19)13-7-6-11(3)16(13)17(19)23-12(4)21/h10-11,13-14,16-17,20H,6-9H2,1-5H3/t11-,13-,14-,16-,17+,18+,19-/m1/s1
InChIKeySTUDEMUTXIFPMK-PCOLZWQVSA-N
MW354.44 g/mol
LogP2.07
Rot. Bonds4

About [(1S,2R,5R,6R,7S,8R,10R)-7-acetyloxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl] 2-hydroxyacetate

[(1S,2R,5R,6R,7S,8R,10R)-7-acetyloxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl] 2-hydroxyacetate (PubChem CID 53349919) has the molecular formula C19H30O6 and a molecular weight of 354.44 g/mol. Its IUPAC name is [(1S,2R,5R,6R,7S,8R,10R)-7-acetyloxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl] 2-hydroxyacetate.

Molecular Properties

Compound Name[(1S,2R,5R,6R,7S,8R,10R)-7-acetyloxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl] 2-hydroxyacetate
PubChem CID53349919
Molecular FormulaC19H30O6
Molecular Weight354.44 g/mol
Exact Mass354.20
IUPAC Name[(1S,2R,5R,6R,7S,8R,10R)-7-acetyloxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl] 2-hydroxyacetate
SMILESCC(=O)O[C@H]1[C@@H]2[C@H](C)CC[C@H]2[C@]2(C)O[C@@]1(C(C)C)C[C@H]2OC(=O)CO
InChIInChI=1S/C19H30O6/c1-10(2)19-8-14(24-15(22)9-20)18(5,25-19)13-7-6-11(3)16(13)17(19)23-12(4)21/h10-11,13-14,16-17,20H,6-9H2,1-5H3/t11-,13-,14-,16-,17+,18+,19-/m1/s1
InChIKeySTUDEMUTXIFPMK-PCOLZWQVSA-N
XLogP2.07
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(1S,2R,5R,6R,7S,8R,10R)-7-acetyloxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl] 2-hydroxyacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5R,6R,7S,8R,10R)-7-acetyloxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl] 2-hydroxyacetate?
The IUPAC name of [(1S,2R,5R,6R,7S,8R,10R)-7-acetyloxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl] 2-hydroxyacetate (CID 53349919) is [(1S,2R,5R,6R,7S,8R,10R)-7-acetyloxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl] 2-hydroxyacetate.
What is the SMILES notation for [(1S,2R,5R,6R,7S,8R,10R)-7-acetyloxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl] 2-hydroxyacetate?
The canonical SMILES for [(1S,2R,5R,6R,7S,8R,10R)-7-acetyloxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl] 2-hydroxyacetate is CC(=O)O[C@H]1[C@@H]2[C@H](C)CC[C@H]2[C@]2(C)O[C@@]1(C(C)C)C[C@H]2OC(=O)CO.
What is the InChIKey of [(1S,2R,5R,6R,7S,8R,10R)-7-acetyloxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl] 2-hydroxyacetate?
The InChIKey is STUDEMUTXIFPMK-PCOLZWQVSA-N. The full InChI is InChI=1S/C19H30O6/c1-10(2)19-8-14(24-15(22)9-20)18(5,25-19)13-7-6-11(3)16(13)17(19)23-12(4)21/h10-11,13-14,16-17,20H,6-9H2,1-5H3/t11-,13-,14-,16-,17+,18+,19-/m1/s1.
What are the key properties of [(1S,2R,5R,6R,7S,8R,10R)-7-acetyloxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl] 2-hydroxyacetate?
[(1S,2R,5R,6R,7S,8R,10R)-7-acetyloxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl] 2-hydroxyacetate has a molecular weight of 354.44 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,5R,6R,7S,8R,10R)-7-acetyloxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl] 2-hydroxyacetate is sourced from PubChem (CID 53349919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).