(1R,2R,5S,6S,7S,9R)-7,9-dimethyl-3,4,10,11-tetraoxatricyclo[4.3.1.12,5]undecan-8-one

C9H12O5 — CID 15275074

IUPAC(1R,2R,5S,6S,7S,9R)-7,9-dimethyl-3,4,10,11-tetraoxatricyclo[4.3.1.12,5]undecan-8-one
SMILESC[C@@H]1C(=O)[C@H](C)[C@H]2O[C@@H]1[C@@H]1OO[C@H]2O1
InChIInChI=1S/C9H12O5/c1-3-5(10)4(2)7-9-12-8(13-14-9)6(3)11-7/h3-4,6-9H,1-2H3/t3-,4+,6+,7-,8+,9-
InChIKeyUWNQVXXILVYNSK-AOBJGBLRSA-N
MW200.19 g/mol
LogP0.24
Rot. Bonds

About (1R,2R,5S,6S,7S,9R)-7,9-dimethyl-3,4,10,11-tetraoxatricyclo[4.3.1.12,5]undecan-8-one

(1R,2R,5S,6S,7S,9R)-7,9-dimethyl-3,4,10,11-tetraoxatricyclo[4.3.1.12,5]undecan-8-one (PubChem CID 15275074) has the molecular formula C9H12O5 and a molecular weight of 200.19 g/mol. Its IUPAC name is (1R,2R,5S,6S,7S,9R)-7,9-dimethyl-3,4,10,11-tetraoxatricyclo[4.3.1.12,5]undecan-8-one.

Molecular Properties

Compound Name(1R,2R,5S,6S,7S,9R)-7,9-dimethyl-3,4,10,11-tetraoxatricyclo[4.3.1.12,5]undecan-8-one
PubChem CID15275074
Molecular FormulaC9H12O5
Molecular Weight200.19 g/mol
Exact Mass200.07
IUPAC Name(1R,2R,5S,6S,7S,9R)-7,9-dimethyl-3,4,10,11-tetraoxatricyclo[4.3.1.12,5]undecan-8-one
SMILESC[C@@H]1C(=O)[C@H](C)[C@H]2O[C@@H]1[C@@H]1OO[C@H]2O1
InChIInChI=1S/C9H12O5/c1-3-5(10)4(2)7-9-12-8(13-14-9)6(3)11-7/h3-4,6-9H,1-2H3/t3-,4+,6+,7-,8+,9-
InChIKeyUWNQVXXILVYNSK-AOBJGBLRSA-N
XLogP0.24
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 50.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze (1R,2R,5S,6S,7S,9R)-7,9-dimethyl-3,4,10,11-tetraoxatricyclo[4.3.1.12,5]undecan-8-one with MolForge

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Launch Full Analysis

Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,5S,6S,7S,9R)-7,9-dimethyl-3,4,10,11-tetraoxatricyclo[4.3.1.12,5]undecan-8-one?
The IUPAC name of (1R,2R,5S,6S,7S,9R)-7,9-dimethyl-3,4,10,11-tetraoxatricyclo[4.3.1.12,5]undecan-8-one (CID 15275074) is (1R,2R,5S,6S,7S,9R)-7,9-dimethyl-3,4,10,11-tetraoxatricyclo[4.3.1.12,5]undecan-8-one.
What is the SMILES notation for (1R,2R,5S,6S,7S,9R)-7,9-dimethyl-3,4,10,11-tetraoxatricyclo[4.3.1.12,5]undecan-8-one?
The canonical SMILES for (1R,2R,5S,6S,7S,9R)-7,9-dimethyl-3,4,10,11-tetraoxatricyclo[4.3.1.12,5]undecan-8-one is C[C@@H]1C(=O)[C@H](C)[C@H]2O[C@@H]1[C@@H]1OO[C@H]2O1.
What is the InChIKey of (1R,2R,5S,6S,7S,9R)-7,9-dimethyl-3,4,10,11-tetraoxatricyclo[4.3.1.12,5]undecan-8-one?
The InChIKey is UWNQVXXILVYNSK-AOBJGBLRSA-N. The full InChI is InChI=1S/C9H12O5/c1-3-5(10)4(2)7-9-12-8(13-14-9)6(3)11-7/h3-4,6-9H,1-2H3/t3-,4+,6+,7-,8+,9-.
What are the key properties of (1R,2R,5S,6S,7S,9R)-7,9-dimethyl-3,4,10,11-tetraoxatricyclo[4.3.1.12,5]undecan-8-one?
(1R,2R,5S,6S,7S,9R)-7,9-dimethyl-3,4,10,11-tetraoxatricyclo[4.3.1.12,5]undecan-8-one has a molecular weight of 200.19 g/mol, XLogP of 0.24, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5S,6S,7S,9R)-7,9-dimethyl-3,4,10,11-tetraoxatricyclo[4.3.1.12,5]undecan-8-one is sourced from PubChem (CID 15275074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).