(1R,2R,4R,9R,11R,13S)-13-hydroxy-4,9-dimethoxy-3,10,15-trioxatetracyclo[11.2.1.02,11.04,9]hexadecan-14-one

C15H22O7 — CID 11034361

IUPAC(1R,2R,4R,9R,11R,13S)-13-hydroxy-4,9-dimethoxy-3,10,15-trioxatetracyclo[11.2.1.02,11.04,9]hexadecan-14-one
SMILESCO[C@@]12CCCC[C@@]1(OC)O[C@@H]1C[C@]3(O)C[C@@H](OC3=O)[C@@H]1O2
InChIInChI=1S/C15H22O7/c1-18-14-5-3-4-6-15(14,19-2)22-11-9-7-13(17,12(16)20-9)8-10(11)21-14/h9-11,17H,3-8H2,1-2H3/t9-,10-,11+,13-,14-,15-/m1/s1
InChIKeyRTAHYRLSXHOFHU-MJMJJYSYSA-N
MW314.33 g/mol
LogP0.48
Rot. Bonds2

About (1R,2R,4R,9R,11R,13S)-13-hydroxy-4,9-dimethoxy-3,10,15-trioxatetracyclo[11.2.1.02,11.04,9]hexadecan-14-one

(1R,2R,4R,9R,11R,13S)-13-hydroxy-4,9-dimethoxy-3,10,15-trioxatetracyclo[11.2.1.02,11.04,9]hexadecan-14-one (PubChem CID 11034361) has the molecular formula C15H22O7 and a molecular weight of 314.33 g/mol. Its IUPAC name is (1R,2R,4R,9R,11R,13S)-13-hydroxy-4,9-dimethoxy-3,10,15-trioxatetracyclo[11.2.1.02,11.04,9]hexadecan-14-one.

Molecular Properties

Compound Name(1R,2R,4R,9R,11R,13S)-13-hydroxy-4,9-dimethoxy-3,10,15-trioxatetracyclo[11.2.1.02,11.04,9]hexadecan-14-one
PubChem CID11034361
Molecular FormulaC15H22O7
Molecular Weight314.33 g/mol
Exact Mass314.14
IUPAC Name(1R,2R,4R,9R,11R,13S)-13-hydroxy-4,9-dimethoxy-3,10,15-trioxatetracyclo[11.2.1.02,11.04,9]hexadecan-14-one
SMILESCO[C@@]12CCCC[C@@]1(OC)O[C@@H]1C[C@]3(O)C[C@@H](OC3=O)[C@@H]1O2
InChIInChI=1S/C15H22O7/c1-18-14-5-3-4-6-15(14,19-2)22-11-9-7-13(17,12(16)20-9)8-10(11)21-14/h9-11,17H,3-8H2,1-2H3/t9-,10-,11+,13-,14-,15-/m1/s1
InChIKeyRTAHYRLSXHOFHU-MJMJJYSYSA-N
XLogP0.48
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.33
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1R,2R,4R,9R,11R,13S)-13-hydroxy-4,9-dimethoxy-3,10,15-trioxatetracyclo[11.2.1.02,11.04,9]hexadecan-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R,9R,11R,13S)-13-hydroxy-4,9-dimethoxy-3,10,15-trioxatetracyclo[11.2.1.02,11.04,9]hexadecan-14-one?
The IUPAC name of (1R,2R,4R,9R,11R,13S)-13-hydroxy-4,9-dimethoxy-3,10,15-trioxatetracyclo[11.2.1.02,11.04,9]hexadecan-14-one (CID 11034361) is (1R,2R,4R,9R,11R,13S)-13-hydroxy-4,9-dimethoxy-3,10,15-trioxatetracyclo[11.2.1.02,11.04,9]hexadecan-14-one.
What is the SMILES notation for (1R,2R,4R,9R,11R,13S)-13-hydroxy-4,9-dimethoxy-3,10,15-trioxatetracyclo[11.2.1.02,11.04,9]hexadecan-14-one?
The canonical SMILES for (1R,2R,4R,9R,11R,13S)-13-hydroxy-4,9-dimethoxy-3,10,15-trioxatetracyclo[11.2.1.02,11.04,9]hexadecan-14-one is CO[C@@]12CCCC[C@@]1(OC)O[C@@H]1C[C@]3(O)C[C@@H](OC3=O)[C@@H]1O2.
What is the InChIKey of (1R,2R,4R,9R,11R,13S)-13-hydroxy-4,9-dimethoxy-3,10,15-trioxatetracyclo[11.2.1.02,11.04,9]hexadecan-14-one?
The InChIKey is RTAHYRLSXHOFHU-MJMJJYSYSA-N. The full InChI is InChI=1S/C15H22O7/c1-18-14-5-3-4-6-15(14,19-2)22-11-9-7-13(17,12(16)20-9)8-10(11)21-14/h9-11,17H,3-8H2,1-2H3/t9-,10-,11+,13-,14-,15-/m1/s1.
What are the key properties of (1R,2R,4R,9R,11R,13S)-13-hydroxy-4,9-dimethoxy-3,10,15-trioxatetracyclo[11.2.1.02,11.04,9]hexadecan-14-one?
(1R,2R,4R,9R,11R,13S)-13-hydroxy-4,9-dimethoxy-3,10,15-trioxatetracyclo[11.2.1.02,11.04,9]hexadecan-14-one has a molecular weight of 314.33 g/mol, XLogP of 0.48, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R,9R,11R,13S)-13-hydroxy-4,9-dimethoxy-3,10,15-trioxatetracyclo[11.2.1.02,11.04,9]hexadecan-14-one is sourced from PubChem (CID 11034361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).