[(1R,3R,6S,7S,8S,10R)-10-hydroxy-1,6-dimethyl-2,9-dioxatricyclo[5.2.1.03,8]dec-4-en-7-yl]methyl acetate

C13H18O5 — CID 44596849

IUPAC[(1R,3R,6S,7S,8S,10R)-10-hydroxy-1,6-dimethyl-2,9-dioxatricyclo[5.2.1.03,8]dec-4-en-7-yl]methyl acetate
SMILESCC(=O)OC[C@@]12[C@@H]3OC(C)(O[C@@H]3C=C[C@@H]1C)[C@@H]2O
InChIInChI=1S/C13H18O5/c1-7-4-5-9-10-13(7,6-16-8(2)14)11(15)12(3,17-9)18-10/h4-5,7,9-11,15H,6H2,1-3H3/t7-,9+,10+,11-,12?,13-/m0/s1
InChIKeyOORYNKYVIJUTKH-NGYATITRSA-N
MW254.28 g/mol
LogP0.62
Rot. Bonds2

About [(1R,3R,6S,7S,8S,10R)-10-hydroxy-1,6-dimethyl-2,9-dioxatricyclo[5.2.1.03,8]dec-4-en-7-yl]methyl acetate

[(1R,3R,6S,7S,8S,10R)-10-hydroxy-1,6-dimethyl-2,9-dioxatricyclo[5.2.1.03,8]dec-4-en-7-yl]methyl acetate (PubChem CID 44596849) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is [(1R,3R,6S,7S,8S,10R)-10-hydroxy-1,6-dimethyl-2,9-dioxatricyclo[5.2.1.03,8]dec-4-en-7-yl]methyl acetate.

Molecular Properties

Compound Name[(1R,3R,6S,7S,8S,10R)-10-hydroxy-1,6-dimethyl-2,9-dioxatricyclo[5.2.1.03,8]dec-4-en-7-yl]methyl acetate
PubChem CID44596849
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Name[(1R,3R,6S,7S,8S,10R)-10-hydroxy-1,6-dimethyl-2,9-dioxatricyclo[5.2.1.03,8]dec-4-en-7-yl]methyl acetate
SMILESCC(=O)OC[C@@]12[C@@H]3OC(C)(O[C@@H]3C=C[C@@H]1C)[C@@H]2O
InChIInChI=1S/C13H18O5/c1-7-4-5-9-10-13(7,6-16-8(2)14)11(15)12(3,17-9)18-10/h4-5,7,9-11,15H,6H2,1-3H3/t7-,9+,10+,11-,12?,13-/m0/s1
InChIKeyOORYNKYVIJUTKH-NGYATITRSA-N
XLogP0.62
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1R,3R,6S,7S,8S,10R)-10-hydroxy-1,6-dimethyl-2,9-dioxatricyclo[5.2.1.03,8]dec-4-en-7-yl]methyl acetate with MolForge

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Related Compounds

methyl (1R,3R,6S,7S,8S,10R)-10-hydroxy-1,6-dimethyl-2,9-dioxatricyclo[5.2.1.03,8]dec-4-ene-7-carboxylate
CID 44596940
Spiroleptosphol T1
CID 146682648
Spiroleptosphol T2
CID 146682649
Spiroleptosphol W
CID 146682650
(1R,3R,4R,5R,6R,7R)-3-{7-Ethyl-2,8-dihydroxy-1,8-dimethyl-4,6-dioxabicyclo[3.3.0]oct-3-yl)prop-2-enyl acetate
CID 145721721
Trichocladinol B
CID 139584765
Trichocladinol A
CID 139587865
[(1'S,3aR,5'S,6R,6aR)-5'-hydroxy-2,2,6-trimethylspiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,6'-cyclohex-3-ene]-1'-yl] 2,2-dimethylpropanoate
CID 118028652
[(1'S,3aR,6R,6aR)-5'-hydroxy-2,2,6-trimethylspiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,6'-cyclohex-3-ene]-1'-yl] 2,2-dimethylpropanoate
CID 118028654
[(1'S,5'R,6R)-5'-hydroxy-2,2,6-trimethylspiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,6'-cyclohex-3-ene]-1'-yl] 2,2-dimethylpropanoate
CID 118028658
(1R)-1-[(3aS,4S,6aR)-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]ethane-1,2-diol
CID 130226850
1-[(3aR,4S)-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]ethane-1,2-diol
CID 130231011

Frequently Asked Questions

What is the IUPAC name of [(1R,3R,6S,7S,8S,10R)-10-hydroxy-1,6-dimethyl-2,9-dioxatricyclo[5.2.1.03,8]dec-4-en-7-yl]methyl acetate?
The IUPAC name of [(1R,3R,6S,7S,8S,10R)-10-hydroxy-1,6-dimethyl-2,9-dioxatricyclo[5.2.1.03,8]dec-4-en-7-yl]methyl acetate (CID 44596849) is [(1R,3R,6S,7S,8S,10R)-10-hydroxy-1,6-dimethyl-2,9-dioxatricyclo[5.2.1.03,8]dec-4-en-7-yl]methyl acetate.
What is the SMILES notation for [(1R,3R,6S,7S,8S,10R)-10-hydroxy-1,6-dimethyl-2,9-dioxatricyclo[5.2.1.03,8]dec-4-en-7-yl]methyl acetate?
The canonical SMILES for [(1R,3R,6S,7S,8S,10R)-10-hydroxy-1,6-dimethyl-2,9-dioxatricyclo[5.2.1.03,8]dec-4-en-7-yl]methyl acetate is CC(=O)OC[C@@]12[C@@H]3OC(C)(O[C@@H]3C=C[C@@H]1C)[C@@H]2O.
What is the InChIKey of [(1R,3R,6S,7S,8S,10R)-10-hydroxy-1,6-dimethyl-2,9-dioxatricyclo[5.2.1.03,8]dec-4-en-7-yl]methyl acetate?
The InChIKey is OORYNKYVIJUTKH-NGYATITRSA-N. The full InChI is InChI=1S/C13H18O5/c1-7-4-5-9-10-13(7,6-16-8(2)14)11(15)12(3,17-9)18-10/h4-5,7,9-11,15H,6H2,1-3H3/t7-,9+,10+,11-,12?,13-/m0/s1.
What are the key properties of [(1R,3R,6S,7S,8S,10R)-10-hydroxy-1,6-dimethyl-2,9-dioxatricyclo[5.2.1.03,8]dec-4-en-7-yl]methyl acetate?
[(1R,3R,6S,7S,8S,10R)-10-hydroxy-1,6-dimethyl-2,9-dioxatricyclo[5.2.1.03,8]dec-4-en-7-yl]methyl acetate has a molecular weight of 254.28 g/mol, XLogP of 0.62, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,6S,7S,8S,10R)-10-hydroxy-1,6-dimethyl-2,9-dioxatricyclo[5.2.1.03,8]dec-4-en-7-yl]methyl acetate is sourced from PubChem (CID 44596849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).