[(1R,9S,10S,11R,12R)-11-acetyloxy-10-hydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodecane-12,2'-oxirane]-2-yl]methyl acetate

C19H28O7 — CID 54600531

IUPAC[(1R,9S,10S,11R,12R)-11-acetyloxy-10-hydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodecane-12,2'-oxirane]-2-yl]methyl acetate
SMILESCC(=O)OCC12CCC(C)CC1O[C@H]1[C@@H](O)[C@H](OC(C)=O)[C@]2(C)[C@@]12CO2
InChIInChI=1S/C19H28O7/c1-10-5-6-18(8-23-11(2)20)13(7-10)26-16-14(22)15(25-12(3)21)17(18,4)19(16)9-24-19/h10,13-16,22H,5-9H2,1-4H3/t10?,13?,14-,15-,16-,17-,18?,19+/m0/s1
InChIKeyRSXUHWPVLJXTGJ-ZUAMBHNYSA-N
MW368.43 g/mol
LogP1.20
Rot. Bonds3

About [(1R,9S,10S,11R,12R)-11-acetyloxy-10-hydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodecane-12,2'-oxirane]-2-yl]methyl acetate

[(1R,9S,10S,11R,12R)-11-acetyloxy-10-hydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodecane-12,2'-oxirane]-2-yl]methyl acetate (PubChem CID 54600531) has the molecular formula C19H28O7 and a molecular weight of 368.43 g/mol. Its IUPAC name is [(1R,9S,10S,11R,12R)-11-acetyloxy-10-hydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodecane-12,2'-oxirane]-2-yl]methyl acetate.

Molecular Properties

Compound Name[(1R,9S,10S,11R,12R)-11-acetyloxy-10-hydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodecane-12,2'-oxirane]-2-yl]methyl acetate
PubChem CID54600531
Molecular FormulaC19H28O7
Molecular Weight368.43 g/mol
Exact Mass368.18
IUPAC Name[(1R,9S,10S,11R,12R)-11-acetyloxy-10-hydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodecane-12,2'-oxirane]-2-yl]methyl acetate
SMILESCC(=O)OCC12CCC(C)CC1O[C@H]1[C@@H](O)[C@H](OC(C)=O)[C@]2(C)[C@@]12CO2
InChIInChI=1S/C19H28O7/c1-10-5-6-18(8-23-11(2)20)13(7-10)26-16-14(22)15(25-12(3)21)17(18,4)19(16)9-24-19/h10,13-16,22H,5-9H2,1-4H3/t10?,13?,14-,15-,16-,17-,18?,19+/m0/s1
InChIKeyRSXUHWPVLJXTGJ-ZUAMBHNYSA-N
XLogP1.20
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1R,9S,10S,11R,12R)-11-acetyloxy-10-hydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodecane-12,2'-oxirane]-2-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,9S,10S,11R,12R)-11-acetyloxy-10-hydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodecane-12,2'-oxirane]-2-yl]methyl acetate?
The IUPAC name of [(1R,9S,10S,11R,12R)-11-acetyloxy-10-hydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodecane-12,2'-oxirane]-2-yl]methyl acetate (CID 54600531) is [(1R,9S,10S,11R,12R)-11-acetyloxy-10-hydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodecane-12,2'-oxirane]-2-yl]methyl acetate.
What is the SMILES notation for [(1R,9S,10S,11R,12R)-11-acetyloxy-10-hydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodecane-12,2'-oxirane]-2-yl]methyl acetate?
The canonical SMILES for [(1R,9S,10S,11R,12R)-11-acetyloxy-10-hydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodecane-12,2'-oxirane]-2-yl]methyl acetate is CC(=O)OCC12CCC(C)CC1O[C@H]1[C@@H](O)[C@H](OC(C)=O)[C@]2(C)[C@@]12CO2.
What is the InChIKey of [(1R,9S,10S,11R,12R)-11-acetyloxy-10-hydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodecane-12,2'-oxirane]-2-yl]methyl acetate?
The InChIKey is RSXUHWPVLJXTGJ-ZUAMBHNYSA-N. The full InChI is InChI=1S/C19H28O7/c1-10-5-6-18(8-23-11(2)20)13(7-10)26-16-14(22)15(25-12(3)21)17(18,4)19(16)9-24-19/h10,13-16,22H,5-9H2,1-4H3/t10?,13?,14-,15-,16-,17-,18?,19+/m0/s1.
What are the key properties of [(1R,9S,10S,11R,12R)-11-acetyloxy-10-hydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodecane-12,2'-oxirane]-2-yl]methyl acetate?
[(1R,9S,10S,11R,12R)-11-acetyloxy-10-hydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodecane-12,2'-oxirane]-2-yl]methyl acetate has a molecular weight of 368.43 g/mol, XLogP of 1.20, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,9S,10S,11R,12R)-11-acetyloxy-10-hydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodecane-12,2'-oxirane]-2-yl]methyl acetate is sourced from PubChem (CID 54600531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).