(1R,2S,5R)-2-methoxy-6,8-dioxabicyclo[3.2.1]octan-4-one

C7H10O4 — CID 11332608

IUPAC(1R,2S,5R)-2-methoxy-6,8-dioxabicyclo[3.2.1]octan-4-one
SMILESCO[C@H]1CC(=O)[C@@H]2OC[C@H]1O2
InChIInChI=1S/C7H10O4/c1-9-5-2-4(8)7-10-3-6(5)11-7/h5-7H,2-3H2,1H3/t5-,6+,7+/m0/s1
InChIKeyLLRNUAZQZRXKSX-RRKCRQDMSA-N
MW158.15 g/mol
LogP-0.28
Rot. Bonds1

About (1R,2S,5R)-2-methoxy-6,8-dioxabicyclo[3.2.1]octan-4-one

(1R,2S,5R)-2-methoxy-6,8-dioxabicyclo[3.2.1]octan-4-one (PubChem CID 11332608) has the molecular formula C7H10O4 and a molecular weight of 158.15 g/mol. Its IUPAC name is (1R,2S,5R)-2-methoxy-6,8-dioxabicyclo[3.2.1]octan-4-one.

Molecular Properties

Compound Name(1R,2S,5R)-2-methoxy-6,8-dioxabicyclo[3.2.1]octan-4-one
PubChem CID11332608
Molecular FormulaC7H10O4
Molecular Weight158.15 g/mol
Exact Mass158.06
IUPAC Name(1R,2S,5R)-2-methoxy-6,8-dioxabicyclo[3.2.1]octan-4-one
SMILESCO[C@H]1CC(=O)[C@@H]2OC[C@H]1O2
InChIInChI=1S/C7H10O4/c1-9-5-2-4(8)7-10-3-6(5)11-7/h5-7H,2-3H2,1H3/t5-,6+,7+/m0/s1
InChIKeyLLRNUAZQZRXKSX-RRKCRQDMSA-N
XLogP-0.28
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.15
LogP ≤ 5-0.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5R)-2-methoxy-6,8-dioxabicyclo[3.2.1]octan-4-one?
The IUPAC name of (1R,2S,5R)-2-methoxy-6,8-dioxabicyclo[3.2.1]octan-4-one (CID 11332608) is (1R,2S,5R)-2-methoxy-6,8-dioxabicyclo[3.2.1]octan-4-one.
What is the SMILES notation for (1R,2S,5R)-2-methoxy-6,8-dioxabicyclo[3.2.1]octan-4-one?
The canonical SMILES for (1R,2S,5R)-2-methoxy-6,8-dioxabicyclo[3.2.1]octan-4-one is CO[C@H]1CC(=O)[C@@H]2OC[C@H]1O2.
What is the InChIKey of (1R,2S,5R)-2-methoxy-6,8-dioxabicyclo[3.2.1]octan-4-one?
The InChIKey is LLRNUAZQZRXKSX-RRKCRQDMSA-N. The full InChI is InChI=1S/C7H10O4/c1-9-5-2-4(8)7-10-3-6(5)11-7/h5-7H,2-3H2,1H3/t5-,6+,7+/m0/s1.
What are the key properties of (1R,2S,5R)-2-methoxy-6,8-dioxabicyclo[3.2.1]octan-4-one?
(1R,2S,5R)-2-methoxy-6,8-dioxabicyclo[3.2.1]octan-4-one has a molecular weight of 158.15 g/mol, XLogP of -0.28, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5R)-2-methoxy-6,8-dioxabicyclo[3.2.1]octan-4-one is sourced from PubChem (CID 11332608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).