(1R,2R,4S,5R)-2,4-dimethoxy-6,8-dioxabicyclo[3.2.1]octan-3-one

C8H12O5 — CID 58584309

IUPAC(1R,2R,4S,5R)-2,4-dimethoxy-6,8-dioxabicyclo[3.2.1]octan-3-one
SMILESCO[C@@H]1C(=O)[C@H](OC)[C@H]2CO[C@@H]1O2
InChIInChI=1S/C8H12O5/c1-10-6-4-3-12-8(13-4)7(11-2)5(6)9/h4,6-8H,3H2,1-2H3/t4-,6-,7-,8-/m1/s1
InChIKeyISUHDSDPZOKFAF-XVFCMESISA-N
MW188.18 g/mol
LogP-0.66
Rot. Bonds2

About (1R,2R,4S,5R)-2,4-dimethoxy-6,8-dioxabicyclo[3.2.1]octan-3-one

(1R,2R,4S,5R)-2,4-dimethoxy-6,8-dioxabicyclo[3.2.1]octan-3-one (PubChem CID 58584309) has the molecular formula C8H12O5 and a molecular weight of 188.18 g/mol. Its IUPAC name is (1R,2R,4S,5R)-2,4-dimethoxy-6,8-dioxabicyclo[3.2.1]octan-3-one.

Molecular Properties

Compound Name(1R,2R,4S,5R)-2,4-dimethoxy-6,8-dioxabicyclo[3.2.1]octan-3-one
PubChem CID58584309
Molecular FormulaC8H12O5
Molecular Weight188.18 g/mol
Exact Mass188.07
IUPAC Name(1R,2R,4S,5R)-2,4-dimethoxy-6,8-dioxabicyclo[3.2.1]octan-3-one
SMILESCO[C@@H]1C(=O)[C@H](OC)[C@H]2CO[C@@H]1O2
InChIInChI=1S/C8H12O5/c1-10-6-4-3-12-8(13-4)7(11-2)5(6)9/h4,6-8H,3H2,1-2H3/t4-,6-,7-,8-/m1/s1
InChIKeyISUHDSDPZOKFAF-XVFCMESISA-N
XLogP-0.66
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 ≤ 5-0.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S,5R)-2,4-dimethoxy-6,8-dioxabicyclo[3.2.1]octan-3-one?
The IUPAC name of (1R,2R,4S,5R)-2,4-dimethoxy-6,8-dioxabicyclo[3.2.1]octan-3-one (CID 58584309) is (1R,2R,4S,5R)-2,4-dimethoxy-6,8-dioxabicyclo[3.2.1]octan-3-one.
What is the SMILES notation for (1R,2R,4S,5R)-2,4-dimethoxy-6,8-dioxabicyclo[3.2.1]octan-3-one?
The canonical SMILES for (1R,2R,4S,5R)-2,4-dimethoxy-6,8-dioxabicyclo[3.2.1]octan-3-one is CO[C@@H]1C(=O)[C@H](OC)[C@H]2CO[C@@H]1O2.
What is the InChIKey of (1R,2R,4S,5R)-2,4-dimethoxy-6,8-dioxabicyclo[3.2.1]octan-3-one?
The InChIKey is ISUHDSDPZOKFAF-XVFCMESISA-N. The full InChI is InChI=1S/C8H12O5/c1-10-6-4-3-12-8(13-4)7(11-2)5(6)9/h4,6-8H,3H2,1-2H3/t4-,6-,7-,8-/m1/s1.
What are the key properties of (1R,2R,4S,5R)-2,4-dimethoxy-6,8-dioxabicyclo[3.2.1]octan-3-one?
(1R,2R,4S,5R)-2,4-dimethoxy-6,8-dioxabicyclo[3.2.1]octan-3-one has a molecular weight of 188.18 g/mol, XLogP of -0.66, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S,5R)-2,4-dimethoxy-6,8-dioxabicyclo[3.2.1]octan-3-one is sourced from PubChem (CID 58584309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).