(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

C14H18O5 — CID 1350172

IUPAC(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
SMILESCC1(C)CC(=O)C2=C(C1)O[C@@]1(O)C[C@@H]2[C@H]2CO[C@@H]1O2
InChIInChI=1S/C14H18O5/c1-13(2)4-8(15)11-7-3-14(16,19-9(11)5-13)12-17-6-10(7)18-12/h7,10,12,16H,3-6H2,1-2H3/t7-,10-,12-,14+/m1/s1
InChIKeyLHWPRPYLBVTRHV-HTXZSYDESA-N
MW266.29 g/mol
LogP1.11
Rot. Bonds

About (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

(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 (PubChem CID 1350172) has the molecular formula C14H18O5 and a molecular weight of 266.29 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID1350172
Molecular FormulaC14H18O5
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Name(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
SMILESCC1(C)CC(=O)C2=C(C1)O[C@@]1(O)C[C@@H]2[C@H]2CO[C@@H]1O2
InChIInChI=1S/C14H18O5/c1-13(2)4-8(15)11-7-3-14(16,19-9(11)5-13)12-17-6-10(7)18-12/h7,10,12,16H,3-6H2,1-2H3/t7-,10-,12-,14+/m1/s1
InChIKeyLHWPRPYLBVTRHV-HTXZSYDESA-N
XLogP1.11
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 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-10,10-dimethyl-8-oxo-2,7-methano-2,3,5,6,7,9,10,11-octahydro-8h-1,4-benzodioxonin-2-yl methanesulfonate
CID 129758497
(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
(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
(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
(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
(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,10R,13S)-9-hydroxy-5,5-dimethyl-8,11,15-trioxatetracyclo[7.4.1.110,13.02,7]pentadec-2(7)-en-3-one?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)CC(=O)C2=C(C1)O[C@@]1(O)C[C@@H]2[C@H]2CO[C@@H]1O2.
What is the InChIKey of (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?
The InChIKey is LHWPRPYLBVTRHV-HTXZSYDESA-N. The full InChI is InChI=1S/C14H18O5/c1-13(2)4-8(15)11-7-3-14(16,19-9(11)5-13)12-17-6-10(7)18-12/h7,10,12,16H,3-6H2,1-2H3/t7-,10-,12-,14+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 266.29 g/mol, XLogP of 1.11, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 1350172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).