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

C17H28O6 — CID 135025617

IUPAC[(1S,2R,5S,6R,7S,8R,10R)-5,7-dihydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl] 2-hydroxyacetate
SMILESCC(C)[C@@]12C[C@@H](OC(=O)CO)[C@@](C)(O1)[C@@H]1CC[C@](C)(O)[C@H]1[C@@H]2O
InChIInChI=1S/C17H28O6/c1-9(2)17-7-11(22-12(19)8-18)16(4,23-17)10-5-6-15(3,21)13(10)14(17)20/h9-11,13-14,18,20-21H,5-8H2,1-4H3/t10-,11-,13-,14+,15+,16+,17-/m1/s1
InChIKeyJTFDBYUJEPRADF-ZTYPPFRNSA-N
MW328.41 g/mol
LogP0.62
Rot. Bonds3

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

[(1S,2R,5S,6R,7S,8R,10R)-5,7-dihydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl] 2-hydroxyacetate (PubChem CID 135025617) has the molecular formula C17H28O6 and a molecular weight of 328.41 g/mol. Its IUPAC name is [(1S,2R,5S,6R,7S,8R,10R)-5,7-dihydroxy-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,5S,6R,7S,8R,10R)-5,7-dihydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl] 2-hydroxyacetate
PubChem CID135025617
Molecular FormulaC17H28O6
Molecular Weight328.41 g/mol
Exact Mass328.19
IUPAC Name[(1S,2R,5S,6R,7S,8R,10R)-5,7-dihydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl] 2-hydroxyacetate
SMILESCC(C)[C@@]12C[C@@H](OC(=O)CO)[C@@](C)(O1)[C@@H]1CC[C@](C)(O)[C@H]1[C@@H]2O
InChIInChI=1S/C17H28O6/c1-9(2)17-7-11(22-12(19)8-18)16(4,23-17)10-5-6-15(3,21)13(10)14(17)20/h9-11,13-14,18,20-21H,5-8H2,1-4H3/t10-,11-,13-,14+,15+,16+,17-/m1/s1
InChIKeyJTFDBYUJEPRADF-ZTYPPFRNSA-N
XLogP0.62
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [(1S,2R,5S,6R,7S,8R,10R)-5,7-dihydroxy-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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Launch Full Analysis

Related Compounds

Orientalol E
CID 637282
1,5-Dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecane-5,7-diol
CID 78200744
[(1R,2S,5S,6S,7R,8S,10S)-7-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl] 2-[tert-butyl(dimethyl)silyl]oxyacetate
CID 44603807
[(1S,2R,5R,6R,7S,8R,10R)-7-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl] acetate
CID 46849785
(7-Hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl) 2-[tert-butyl(dimethyl)silyl]oxyacetate
CID 75079183
[(2S,5S,6S,7R,8S,10S)-7-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl] 2-[tert-butyl(dimethyl)silyl]oxyacetate
CID 134942769
[(2R,5S,6S,7S,8R,10R)-5,7-dihydroxy-1-methyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl] 2,2-dimethylpropanoate
CID 134957300
(1S,5S,7S,8S)-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecane-5,7-diol
CID 10445038
[(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
[7-(2-Chloroethenoxy)-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl] 2-hydroxyacetate
CID 59571897
[(6R)-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl] 2-hydroxyacetate
CID 68013693
[(5R,6R)-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl] 2-hydroxyacetate
CID 68013846

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5S,6R,7S,8R,10R)-5,7-dihydroxy-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,5S,6R,7S,8R,10R)-5,7-dihydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl] 2-hydroxyacetate (CID 135025617) is [(1S,2R,5S,6R,7S,8R,10R)-5,7-dihydroxy-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,5S,6R,7S,8R,10R)-5,7-dihydroxy-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,5S,6R,7S,8R,10R)-5,7-dihydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl] 2-hydroxyacetate is CC(C)[C@@]12C[C@@H](OC(=O)CO)[C@@](C)(O1)[C@@H]1CC[C@](C)(O)[C@H]1[C@@H]2O.
What is the InChIKey of [(1S,2R,5S,6R,7S,8R,10R)-5,7-dihydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl] 2-hydroxyacetate?
The InChIKey is JTFDBYUJEPRADF-ZTYPPFRNSA-N. The full InChI is InChI=1S/C17H28O6/c1-9(2)17-7-11(22-12(19)8-18)16(4,23-17)10-5-6-15(3,21)13(10)14(17)20/h9-11,13-14,18,20-21H,5-8H2,1-4H3/t10-,11-,13-,14+,15+,16+,17-/m1/s1.
What are the key properties of [(1S,2R,5S,6R,7S,8R,10R)-5,7-dihydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl] 2-hydroxyacetate?
[(1S,2R,5S,6R,7S,8R,10R)-5,7-dihydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl] 2-hydroxyacetate has a molecular weight of 328.41 g/mol, XLogP of 0.62, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,5S,6R,7S,8R,10R)-5,7-dihydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl] 2-hydroxyacetate is sourced from PubChem (CID 135025617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).