(1S,2S,6R,7S,8R,9R)-9-hydroxy-8-methoxy-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one

C9H12O5 — CID 129406676

IUPAC(1S,2S,6R,7S,8R,9R)-9-hydroxy-8-methoxy-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one
SMILESCO[C@@H]1[C@H](O)[C@H]2O[C@H]1[C@H]1COC(=O)[C@@H]12
InChIInChI=1S/C9H12O5/c1-12-8-5(10)7-4-3(6(8)14-7)2-13-9(4)11/h3-8,10H,2H2,1H3/t3-,4-,5+,6-,7-,8+/m0/s1
InChIKeyUVGOPEKTTRTMIW-IXEAHQSFSA-N
MW200.19 g/mol
LogP-1.07
Rot. Bonds1

About (1S,2S,6R,7S,8R,9R)-9-hydroxy-8-methoxy-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one

(1S,2S,6R,7S,8R,9R)-9-hydroxy-8-methoxy-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one (PubChem CID 129406676) has the molecular formula C9H12O5 and a molecular weight of 200.19 g/mol. Its IUPAC name is (1S,2S,6R,7S,8R,9R)-9-hydroxy-8-methoxy-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one.

Molecular Properties

Compound Name(1S,2S,6R,7S,8R,9R)-9-hydroxy-8-methoxy-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one
PubChem CID129406676
Molecular FormulaC9H12O5
Molecular Weight200.19 g/mol
Exact Mass200.07
IUPAC Name(1S,2S,6R,7S,8R,9R)-9-hydroxy-8-methoxy-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one
SMILESCO[C@@H]1[C@H](O)[C@H]2O[C@H]1[C@H]1COC(=O)[C@@H]12
InChIInChI=1S/C9H12O5/c1-12-8-5(10)7-4-3(6(8)14-7)2-13-9(4)11/h3-8,10H,2H2,1H3/t3-,4-,5+,6-,7-,8+/m0/s1
InChIKeyUVGOPEKTTRTMIW-IXEAHQSFSA-N
XLogP-1.07
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 5-1.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S,2S,6R,7S,8R,9R)-9-hydroxy-8-methoxy-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,7S,8R,9R)-9-hydroxy-8-methoxy-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one?
The IUPAC name of (1S,2S,6R,7S,8R,9R)-9-hydroxy-8-methoxy-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one (CID 129406676) is (1S,2S,6R,7S,8R,9R)-9-hydroxy-8-methoxy-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one.
What is the SMILES notation for (1S,2S,6R,7S,8R,9R)-9-hydroxy-8-methoxy-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one?
The canonical SMILES for (1S,2S,6R,7S,8R,9R)-9-hydroxy-8-methoxy-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one is CO[C@@H]1[C@H](O)[C@H]2O[C@H]1[C@H]1COC(=O)[C@@H]12.
What is the InChIKey of (1S,2S,6R,7S,8R,9R)-9-hydroxy-8-methoxy-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one?
The InChIKey is UVGOPEKTTRTMIW-IXEAHQSFSA-N. The full InChI is InChI=1S/C9H12O5/c1-12-8-5(10)7-4-3(6(8)14-7)2-13-9(4)11/h3-8,10H,2H2,1H3/t3-,4-,5+,6-,7-,8+/m0/s1.
What are the key properties of (1S,2S,6R,7S,8R,9R)-9-hydroxy-8-methoxy-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one?
(1S,2S,6R,7S,8R,9R)-9-hydroxy-8-methoxy-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one has a molecular weight of 200.19 g/mol, XLogP of -1.07, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,7S,8R,9R)-9-hydroxy-8-methoxy-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one is sourced from PubChem (CID 129406676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).