(1S,9S,12S)-9-hydroxy-12-[(2-methylpropan-2-yl)oxy]-8,11-dioxatricyclo[7.3.1.02,7]tridec-2(7)-en-3-one

C15H22O5 — CID 139043967

IUPAC(1S,9S,12S)-9-hydroxy-12-[(2-methylpropan-2-yl)oxy]-8,11-dioxatricyclo[7.3.1.02,7]tridec-2(7)-en-3-one
SMILESCC(C)(C)O[C@@H]1OC[C@]2(O)C[C@H]1C1=C(CCCC1=O)O2
InChIInChI=1S/C15H22O5/c1-14(2,3)20-13-9-7-15(17,8-18-13)19-11-6-4-5-10(16)12(9)11/h9,13,17H,4-8H2,1-3H3/t9-,13-,15-/m0/s1
InChIKeyVGVYRSGWNUDVFB-FGEZKYSXSA-N
MW282.34 g/mol
LogP1.89
Rot. Bonds1

About (1S,9S,12S)-9-hydroxy-12-[(2-methylpropan-2-yl)oxy]-8,11-dioxatricyclo[7.3.1.02,7]tridec-2(7)-en-3-one

(1S,9S,12S)-9-hydroxy-12-[(2-methylpropan-2-yl)oxy]-8,11-dioxatricyclo[7.3.1.02,7]tridec-2(7)-en-3-one (PubChem CID 139043967) has the molecular formula C15H22O5 and a molecular weight of 282.34 g/mol. Its IUPAC name is (1S,9S,12S)-9-hydroxy-12-[(2-methylpropan-2-yl)oxy]-8,11-dioxatricyclo[7.3.1.02,7]tridec-2(7)-en-3-one.

Molecular Properties

Compound Name(1S,9S,12S)-9-hydroxy-12-[(2-methylpropan-2-yl)oxy]-8,11-dioxatricyclo[7.3.1.02,7]tridec-2(7)-en-3-one
PubChem CID139043967
Molecular FormulaC15H22O5
Molecular Weight282.34 g/mol
Exact Mass282.15
IUPAC Name(1S,9S,12S)-9-hydroxy-12-[(2-methylpropan-2-yl)oxy]-8,11-dioxatricyclo[7.3.1.02,7]tridec-2(7)-en-3-one
SMILESCC(C)(C)O[C@@H]1OC[C@]2(O)C[C@H]1C1=C(CCCC1=O)O2
InChIInChI=1S/C15H22O5/c1-14(2,3)20-13-9-7-15(17,8-18-13)19-11-6-4-5-10(16)12(9)11/h9,13,17H,4-8H2,1-3H3/t9-,13-,15-/m0/s1
InChIKeyVGVYRSGWNUDVFB-FGEZKYSXSA-N
XLogP1.89
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S,9S,12S)-9-hydroxy-12-[(2-methylpropan-2-yl)oxy]-8,11-dioxatricyclo[7.3.1.02,7]tridec-2(7)-en-3-one with MolForge

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Related Compounds

9-Hydroxy-5,5-dimethyl-8,11,15-trioxatetracyclo[7.4.1.1~10,13~.0~2,7~]pentadec-2(7)-en-3-one
CID 2853783
(2R,3R,6S,7R)-2-hydroxy-10,10-dimethyl-2,3,5,6,7,9,10,11-octahydro-8H-3,6-epoxy-2,7-methano-1,4-benzodioxonin-8-one
CID 1516332
(2r,3r,6s,7r)-3,6-Epoxy-2-methoxy-10,10-di-methyl-2,7-methano-2,3,5,6,7,9,10,11-octahydro-8h-1,4-benzodioxonin-8-one
CID 129758540
(2R,3R,6S,7R)-2-hydroxy-10,10-dimethyl-5,6,7,9,10,11-hexahydro-2H-3,6-epoxy-2,7-methanobenzo[e][1,4]dioxonin-8(3H)-one
CID 5284777
5-methyl-6-oxo-3,4,4a,5,7,8,9,10a-octahydro-2H-pyrano[2,3-b]chromene-8-carboxylic acid
CID 21342029
(1R,9R,10S,13R)-9-hydroxy-5,5-dimethyl-8,11,15-trioxatetracyclo[7.4.1.110,13.02,7]pentadec-2(7)-en-3-one
CID 872205
(1S,9S,10R,13S)-9-hydroxy-5,5-dimethyl-8,11,15-trioxatetracyclo[7.4.1.110,13.02,7]pentadec-2(7)-en-3-one
CID 1350172
(1R,9R,10R,13R)-9-hydroxy-5,5-dimethyl-8,11,15-trioxatetracyclo[7.4.1.110,13.02,7]pentadec-2(7)-en-3-one
CID 6988047
(1S,10R)-9-hydroxy-5,5-dimethyl-8,11,15-trioxatetracyclo[7.4.1.110,13.02,7]pentadec-2(7)-en-3-one
CID 18397852
(1S,10S)-9-hydroxy-5,5-dimethyl-8,11,15-trioxatetracyclo[7.4.1.110,13.02,7]pentadec-2(7)-en-3-one
CID 22524578
(1R,9S,10R,13S)-9-hydroxy-5,5-dimethyl-8,11,15-trioxatetracyclo[7.4.1.110,13.02,7]pentadec-2(7)-en-3-one
CID 98064502
(1R,9S,10R,13R)-9-hydroxy-5,5-dimethyl-8,11,15-trioxatetracyclo[7.4.1.110,13.02,7]pentadec-2(7)-en-3-one
CID 98064503

Frequently Asked Questions

What is the IUPAC name of (1S,9S,12S)-9-hydroxy-12-[(2-methylpropan-2-yl)oxy]-8,11-dioxatricyclo[7.3.1.02,7]tridec-2(7)-en-3-one?
The IUPAC name of (1S,9S,12S)-9-hydroxy-12-[(2-methylpropan-2-yl)oxy]-8,11-dioxatricyclo[7.3.1.02,7]tridec-2(7)-en-3-one (CID 139043967) is (1S,9S,12S)-9-hydroxy-12-[(2-methylpropan-2-yl)oxy]-8,11-dioxatricyclo[7.3.1.02,7]tridec-2(7)-en-3-one.
What is the SMILES notation for (1S,9S,12S)-9-hydroxy-12-[(2-methylpropan-2-yl)oxy]-8,11-dioxatricyclo[7.3.1.02,7]tridec-2(7)-en-3-one?
The canonical SMILES for (1S,9S,12S)-9-hydroxy-12-[(2-methylpropan-2-yl)oxy]-8,11-dioxatricyclo[7.3.1.02,7]tridec-2(7)-en-3-one is CC(C)(C)O[C@@H]1OC[C@]2(O)C[C@H]1C1=C(CCCC1=O)O2.
What is the InChIKey of (1S,9S,12S)-9-hydroxy-12-[(2-methylpropan-2-yl)oxy]-8,11-dioxatricyclo[7.3.1.02,7]tridec-2(7)-en-3-one?
The InChIKey is VGVYRSGWNUDVFB-FGEZKYSXSA-N. The full InChI is InChI=1S/C15H22O5/c1-14(2,3)20-13-9-7-15(17,8-18-13)19-11-6-4-5-10(16)12(9)11/h9,13,17H,4-8H2,1-3H3/t9-,13-,15-/m0/s1.
What are the key properties of (1S,9S,12S)-9-hydroxy-12-[(2-methylpropan-2-yl)oxy]-8,11-dioxatricyclo[7.3.1.02,7]tridec-2(7)-en-3-one?
(1S,9S,12S)-9-hydroxy-12-[(2-methylpropan-2-yl)oxy]-8,11-dioxatricyclo[7.3.1.02,7]tridec-2(7)-en-3-one has a molecular weight of 282.34 g/mol, XLogP of 1.89, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S,12S)-9-hydroxy-12-[(2-methylpropan-2-yl)oxy]-8,11-dioxatricyclo[7.3.1.02,7]tridec-2(7)-en-3-one is sourced from PubChem (CID 139043967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).