[(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

C19H32O5 — CID 134957300

IUPAC[(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
SMILESCC(C)[C@@]12C[C@@H](OC(=O)C(C)(C)C)C(C)(O1)[C@@H]1CC[C@H](O)[C@H]1[C@@H]2O
InChIInChI=1S/C19H32O5/c1-10(2)19-9-13(23-16(22)17(3,4)5)18(6,24-19)11-7-8-12(20)14(11)15(19)21/h10-15,20-21H,7-9H2,1-6H3/t11-,12+,13-,14+,15+,18?,19-/m1/s1
InChIKeyHXKZHRBLVPHNHG-XUSPFJKKSA-N
MW340.46 g/mol
LogP2.28
Rot. Bonds2

About [(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

[(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 (PubChem CID 134957300) has the molecular formula C19H32O5 and a molecular weight of 340.46 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID134957300
Molecular FormulaC19H32O5
Molecular Weight340.46 g/mol
Exact Mass340.22
IUPAC Name[(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
SMILESCC(C)[C@@]12C[C@@H](OC(=O)C(C)(C)C)C(C)(O1)[C@@H]1CC[C@H](O)[C@H]1[C@@H]2O
InChIInChI=1S/C19H32O5/c1-10(2)19-9-13(23-16(22)17(3,4)5)18(6,24-19)11-7-8-12(20)14(11)15(19)21/h10-15,20-21H,7-9H2,1-6H3/t11-,12+,13-,14+,15+,18?,19-/m1/s1
InChIKeyHXKZHRBLVPHNHG-XUSPFJKKSA-N
XLogP2.28
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.46
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(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 with MolForge

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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
[(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
[(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
(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-Methoxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl) 2-hydroxyacetate
CID 70830144
(7-Acetyloxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl) 2-hydroxyacetate
CID 76019698
1,5-Dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecane-5,10-diol
CID 123180095
[1-(6-Butan-2-yl-5-ethyl-7-hydroxy-4,5,6-trimethyl-2,3,4,4a,7,7a-hexahydrocyclopenta[b]pyran-2-yl)-2-hydroxy-2-methylpropyl] acetate
CID 123613393
[1-(6-Butan-2-yl-5-ethyl-7-hydroxy-4,5,6-trimethyl-2,3,4,4a,7,7a-hexahydrocyclopenta[b]pyran-2-yl)-2-hydroxy-2-methylpropyl] propanoate
CID 123746189
[2-Hydroxy-1-(7-hydroxy-4,5,5,6,6-pentamethyl-2,3,4,4a,7,7a-hexahydrocyclopenta[b]pyran-2-yl)-2-methylpropyl] acetate
CID 123791961

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(C)[C@@]12C[C@@H](OC(=O)C(C)(C)C)C(C)(O1)[C@@H]1CC[C@H](O)[C@H]1[C@@H]2O.
What is the InChIKey of [(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?
The InChIKey is HXKZHRBLVPHNHG-XUSPFJKKSA-N. The full InChI is InChI=1S/C19H32O5/c1-10(2)19-9-13(23-16(22)17(3,4)5)18(6,24-19)11-7-8-12(20)14(11)15(19)21/h10-15,20-21H,7-9H2,1-6H3/t11-,12+,13-,14+,15+,18?,19-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 340.46 g/mol, XLogP of 2.28, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 134957300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).