[(1R,2R,7R,9R,10R,12S)-3,4-dihydroxy-2-(hydroxymethyl)-1,5,5-trimethylspiro[8-oxatricyclo[7.2.1.02,7]dodecane-12,2'-oxirane]-10-yl] acetate

C18H28O7 — CID 87924995

IUPAC[(1R,2R,7R,9R,10R,12S)-3,4-dihydroxy-2-(hydroxymethyl)-1,5,5-trimethylspiro[8-oxatricyclo[7.2.1.02,7]dodecane-12,2'-oxirane]-10-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@@]2(C)[C@]3(CO3)[C@@H]1O[C@@H]1CC(C)(C)C(O)C(O)[C@@]12CO
InChIInChI=1S/C18H28O7/c1-9(20)24-10-5-16(4)17(7-19)11(25-14(10)18(16)8-23-18)6-15(2,3)12(21)13(17)22/h10-14,19,21-22H,5-8H2,1-4H3/t10-,11-,12?,13?,14-,16-,17-,18+/m1/s1
InChIKeyNXELFMOJGFAJSM-YTBYMHKVSA-N
MW356.42 g/mol
LogP-0.01
Rot. Bonds2

About [(1R,2R,7R,9R,10R,12S)-3,4-dihydroxy-2-(hydroxymethyl)-1,5,5-trimethylspiro[8-oxatricyclo[7.2.1.02,7]dodecane-12,2'-oxirane]-10-yl] acetate

[(1R,2R,7R,9R,10R,12S)-3,4-dihydroxy-2-(hydroxymethyl)-1,5,5-trimethylspiro[8-oxatricyclo[7.2.1.02,7]dodecane-12,2'-oxirane]-10-yl] acetate (PubChem CID 87924995) has the molecular formula C18H28O7 and a molecular weight of 356.42 g/mol. Its IUPAC name is [(1R,2R,7R,9R,10R,12S)-3,4-dihydroxy-2-(hydroxymethyl)-1,5,5-trimethylspiro[8-oxatricyclo[7.2.1.02,7]dodecane-12,2'-oxirane]-10-yl] acetate.

Molecular Properties

Compound Name[(1R,2R,7R,9R,10R,12S)-3,4-dihydroxy-2-(hydroxymethyl)-1,5,5-trimethylspiro[8-oxatricyclo[7.2.1.02,7]dodecane-12,2'-oxirane]-10-yl] acetate
PubChem CID87924995
Molecular FormulaC18H28O7
Molecular Weight356.42 g/mol
Exact Mass356.18
IUPAC Name[(1R,2R,7R,9R,10R,12S)-3,4-dihydroxy-2-(hydroxymethyl)-1,5,5-trimethylspiro[8-oxatricyclo[7.2.1.02,7]dodecane-12,2'-oxirane]-10-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@@]2(C)[C@]3(CO3)[C@@H]1O[C@@H]1CC(C)(C)C(O)C(O)[C@@]12CO
InChIInChI=1S/C18H28O7/c1-9(20)24-10-5-16(4)17(7-19)11(25-14(10)18(16)8-23-18)6-15(2,3)12(21)13(17)22/h10-14,19,21-22H,5-8H2,1-4H3/t10-,11-,12?,13?,14-,16-,17-,18+/m1/s1
InChIKeyNXELFMOJGFAJSM-YTBYMHKVSA-N
XLogP-0.01
TPSA108.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 5-0.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1R,2R,7R,9R,10R,12S)-3,4-dihydroxy-2-(hydroxymethyl)-1,5,5-trimethylspiro[8-oxatricyclo[7.2.1.02,7]dodecane-12,2'-oxirane]-10-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,7R,9R,10R,12S)-3,4-dihydroxy-2-(hydroxymethyl)-1,5,5-trimethylspiro[8-oxatricyclo[7.2.1.02,7]dodecane-12,2'-oxirane]-10-yl] acetate?
The IUPAC name of [(1R,2R,7R,9R,10R,12S)-3,4-dihydroxy-2-(hydroxymethyl)-1,5,5-trimethylspiro[8-oxatricyclo[7.2.1.02,7]dodecane-12,2'-oxirane]-10-yl] acetate (CID 87924995) is [(1R,2R,7R,9R,10R,12S)-3,4-dihydroxy-2-(hydroxymethyl)-1,5,5-trimethylspiro[8-oxatricyclo[7.2.1.02,7]dodecane-12,2'-oxirane]-10-yl] acetate.
What is the SMILES notation for [(1R,2R,7R,9R,10R,12S)-3,4-dihydroxy-2-(hydroxymethyl)-1,5,5-trimethylspiro[8-oxatricyclo[7.2.1.02,7]dodecane-12,2'-oxirane]-10-yl] acetate?
The canonical SMILES for [(1R,2R,7R,9R,10R,12S)-3,4-dihydroxy-2-(hydroxymethyl)-1,5,5-trimethylspiro[8-oxatricyclo[7.2.1.02,7]dodecane-12,2'-oxirane]-10-yl] acetate is CC(=O)O[C@@H]1C[C@@]2(C)[C@]3(CO3)[C@@H]1O[C@@H]1CC(C)(C)C(O)C(O)[C@@]12CO.
What is the InChIKey of [(1R,2R,7R,9R,10R,12S)-3,4-dihydroxy-2-(hydroxymethyl)-1,5,5-trimethylspiro[8-oxatricyclo[7.2.1.02,7]dodecane-12,2'-oxirane]-10-yl] acetate?
The InChIKey is NXELFMOJGFAJSM-YTBYMHKVSA-N. The full InChI is InChI=1S/C18H28O7/c1-9(20)24-10-5-16(4)17(7-19)11(25-14(10)18(16)8-23-18)6-15(2,3)12(21)13(17)22/h10-14,19,21-22H,5-8H2,1-4H3/t10-,11-,12?,13?,14-,16-,17-,18+/m1/s1.
What are the key properties of [(1R,2R,7R,9R,10R,12S)-3,4-dihydroxy-2-(hydroxymethyl)-1,5,5-trimethylspiro[8-oxatricyclo[7.2.1.02,7]dodecane-12,2'-oxirane]-10-yl] acetate?
[(1R,2R,7R,9R,10R,12S)-3,4-dihydroxy-2-(hydroxymethyl)-1,5,5-trimethylspiro[8-oxatricyclo[7.2.1.02,7]dodecane-12,2'-oxirane]-10-yl] acetate has a molecular weight of 356.42 g/mol, XLogP of -0.01, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,7R,9R,10R,12S)-3,4-dihydroxy-2-(hydroxymethyl)-1,5,5-trimethylspiro[8-oxatricyclo[7.2.1.02,7]dodecane-12,2'-oxirane]-10-yl] acetate is sourced from PubChem (CID 87924995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).