(1R,4R,5S,7S)-4,7-dimethoxy-3,8-dioxabicyclo[3.2.1]octan-2-one

C8H12O5 — CID 23254739

IUPAC(1R,4R,5S,7S)-4,7-dimethoxy-3,8-dioxabicyclo[3.2.1]octan-2-one
SMILESCO[C@@H]1OC(=O)[C@@H]2O[C@H]1C[C@@H]2OC
InChIInChI=1S/C8H12O5/c1-10-4-3-5-8(11-2)13-7(9)6(4)12-5/h4-6,8H,3H2,1-2H3/t4-,5-,6+,8+/m0/s1
InChIKeyVCCVMTUZAZIXEY-LZCNBPATSA-N
MW188.18 g/mol
LogP-0.31
Rot. Bonds2

About (1R,4R,5S,7S)-4,7-dimethoxy-3,8-dioxabicyclo[3.2.1]octan-2-one

(1R,4R,5S,7S)-4,7-dimethoxy-3,8-dioxabicyclo[3.2.1]octan-2-one (PubChem CID 23254739) has the molecular formula C8H12O5 and a molecular weight of 188.18 g/mol. Its IUPAC name is (1R,4R,5S,7S)-4,7-dimethoxy-3,8-dioxabicyclo[3.2.1]octan-2-one.

Molecular Properties

Compound Name(1R,4R,5S,7S)-4,7-dimethoxy-3,8-dioxabicyclo[3.2.1]octan-2-one
PubChem CID23254739
Molecular FormulaC8H12O5
Molecular Weight188.18 g/mol
Exact Mass188.07
IUPAC Name(1R,4R,5S,7S)-4,7-dimethoxy-3,8-dioxabicyclo[3.2.1]octan-2-one
SMILESCO[C@@H]1OC(=O)[C@@H]2O[C@H]1C[C@@H]2OC
InChIInChI=1S/C8H12O5/c1-10-4-3-5-8(11-2)13-7(9)6(4)12-5/h4-6,8H,3H2,1-2H3/t4-,5-,6+,8+/m0/s1
InChIKeyVCCVMTUZAZIXEY-LZCNBPATSA-N
XLogP-0.31
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.18
LogP ≤ 5-0.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R,4R,5S,7S)-4,7-dimethoxy-3,8-dioxabicyclo[3.2.1]octan-2-one?
The IUPAC name of (1R,4R,5S,7S)-4,7-dimethoxy-3,8-dioxabicyclo[3.2.1]octan-2-one (CID 23254739) is (1R,4R,5S,7S)-4,7-dimethoxy-3,8-dioxabicyclo[3.2.1]octan-2-one.
What is the SMILES notation for (1R,4R,5S,7S)-4,7-dimethoxy-3,8-dioxabicyclo[3.2.1]octan-2-one?
The canonical SMILES for (1R,4R,5S,7S)-4,7-dimethoxy-3,8-dioxabicyclo[3.2.1]octan-2-one is CO[C@@H]1OC(=O)[C@@H]2O[C@H]1C[C@@H]2OC.
What is the InChIKey of (1R,4R,5S,7S)-4,7-dimethoxy-3,8-dioxabicyclo[3.2.1]octan-2-one?
The InChIKey is VCCVMTUZAZIXEY-LZCNBPATSA-N. The full InChI is InChI=1S/C8H12O5/c1-10-4-3-5-8(11-2)13-7(9)6(4)12-5/h4-6,8H,3H2,1-2H3/t4-,5-,6+,8+/m0/s1.
What are the key properties of (1R,4R,5S,7S)-4,7-dimethoxy-3,8-dioxabicyclo[3.2.1]octan-2-one?
(1R,4R,5S,7S)-4,7-dimethoxy-3,8-dioxabicyclo[3.2.1]octan-2-one has a molecular weight of 188.18 g/mol, XLogP of -0.31, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5S,7S)-4,7-dimethoxy-3,8-dioxabicyclo[3.2.1]octan-2-one is sourced from PubChem (CID 23254739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).