(1S,2R,4S,5R)-1-methoxy-5-methyl-3,9-dioxatricyclo[3.3.1.02,4]nonan-7-one

C9H12O4 — CID 11126938

IUPAC(1S,2R,4S,5R)-1-methoxy-5-methyl-3,9-dioxatricyclo[3.3.1.02,4]nonan-7-one
SMILESCO[C@@]12CC(=O)C[C@@](C)(O1)[C@H]1O[C@H]12
InChIInChI=1S/C9H12O4/c1-8-3-5(10)4-9(11-2,13-8)7-6(8)12-7/h6-7H,3-4H2,1-2H3/t6-,7+,8+,9-/m0/s1
InChIKeyYHNMQDOWGYNWSN-KDXUFGMBSA-N
MW184.19 g/mol
LogP0.25
Rot. Bonds1

About (1S,2R,4S,5R)-1-methoxy-5-methyl-3,9-dioxatricyclo[3.3.1.02,4]nonan-7-one

(1S,2R,4S,5R)-1-methoxy-5-methyl-3,9-dioxatricyclo[3.3.1.02,4]nonan-7-one (PubChem CID 11126938) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is (1S,2R,4S,5R)-1-methoxy-5-methyl-3,9-dioxatricyclo[3.3.1.02,4]nonan-7-one.

Molecular Properties

Compound Name(1S,2R,4S,5R)-1-methoxy-5-methyl-3,9-dioxatricyclo[3.3.1.02,4]nonan-7-one
PubChem CID11126938
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name(1S,2R,4S,5R)-1-methoxy-5-methyl-3,9-dioxatricyclo[3.3.1.02,4]nonan-7-one
SMILESCO[C@@]12CC(=O)C[C@@](C)(O1)[C@H]1O[C@H]12
InChIInChI=1S/C9H12O4/c1-8-3-5(10)4-9(11-2,13-8)7-6(8)12-7/h6-7H,3-4H2,1-2H3/t6-,7+,8+,9-/m0/s1
InChIKeyYHNMQDOWGYNWSN-KDXUFGMBSA-N
XLogP0.25
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S,5R)-1-methoxy-5-methyl-3,9-dioxatricyclo[3.3.1.02,4]nonan-7-one?
The IUPAC name of (1S,2R,4S,5R)-1-methoxy-5-methyl-3,9-dioxatricyclo[3.3.1.02,4]nonan-7-one (CID 11126938) is (1S,2R,4S,5R)-1-methoxy-5-methyl-3,9-dioxatricyclo[3.3.1.02,4]nonan-7-one.
What is the SMILES notation for (1S,2R,4S,5R)-1-methoxy-5-methyl-3,9-dioxatricyclo[3.3.1.02,4]nonan-7-one?
The canonical SMILES for (1S,2R,4S,5R)-1-methoxy-5-methyl-3,9-dioxatricyclo[3.3.1.02,4]nonan-7-one is CO[C@@]12CC(=O)C[C@@](C)(O1)[C@H]1O[C@H]12.
What is the InChIKey of (1S,2R,4S,5R)-1-methoxy-5-methyl-3,9-dioxatricyclo[3.3.1.02,4]nonan-7-one?
The InChIKey is YHNMQDOWGYNWSN-KDXUFGMBSA-N. The full InChI is InChI=1S/C9H12O4/c1-8-3-5(10)4-9(11-2,13-8)7-6(8)12-7/h6-7H,3-4H2,1-2H3/t6-,7+,8+,9-/m0/s1.
What are the key properties of (1S,2R,4S,5R)-1-methoxy-5-methyl-3,9-dioxatricyclo[3.3.1.02,4]nonan-7-one?
(1S,2R,4S,5R)-1-methoxy-5-methyl-3,9-dioxatricyclo[3.3.1.02,4]nonan-7-one has a molecular weight of 184.19 g/mol, XLogP of 0.25, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S,5R)-1-methoxy-5-methyl-3,9-dioxatricyclo[3.3.1.02,4]nonan-7-one is sourced from PubChem (CID 11126938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).