(1S,5R)-3-(methoxymethyl)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one

C8H10O4 — CID 70131219

IUPAC(1S,5R)-3-(methoxymethyl)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one
SMILESCOCC1=C[C@H]2CO[C@H](O2)C1=O
InChIInChI=1S/C8H10O4/c1-10-3-5-2-6-4-11-8(12-6)7(5)9/h2,6,8H,3-4H2,1H3/t6-,8+/m0/s1
InChIKeyHDWZBDAEAMWIOD-POYBYMJQSA-N
MW170.16 g/mol
LogP-0.12
Rot. Bonds2

About (1S,5R)-3-(methoxymethyl)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one

(1S,5R)-3-(methoxymethyl)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one (PubChem CID 70131219) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is (1S,5R)-3-(methoxymethyl)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one.

Molecular Properties

Compound Name(1S,5R)-3-(methoxymethyl)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one
PubChem CID70131219
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Name(1S,5R)-3-(methoxymethyl)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one
SMILESCOCC1=C[C@H]2CO[C@H](O2)C1=O
InChIInChI=1S/C8H10O4/c1-10-3-5-2-6-4-11-8(12-6)7(5)9/h2,6,8H,3-4H2,1H3/t6-,8+/m0/s1
InChIKeyHDWZBDAEAMWIOD-POYBYMJQSA-N
XLogP-0.12
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 5-0.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-(methoxymethyl)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one?
The IUPAC name of (1S,5R)-3-(methoxymethyl)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one (CID 70131219) is (1S,5R)-3-(methoxymethyl)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one.
What is the SMILES notation for (1S,5R)-3-(methoxymethyl)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one?
The canonical SMILES for (1S,5R)-3-(methoxymethyl)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one is COCC1=C[C@H]2CO[C@H](O2)C1=O.
What is the InChIKey of (1S,5R)-3-(methoxymethyl)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one?
The InChIKey is HDWZBDAEAMWIOD-POYBYMJQSA-N. The full InChI is InChI=1S/C8H10O4/c1-10-3-5-2-6-4-11-8(12-6)7(5)9/h2,6,8H,3-4H2,1H3/t6-,8+/m0/s1.
What are the key properties of (1S,5R)-3-(methoxymethyl)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one?
(1S,5R)-3-(methoxymethyl)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one has a molecular weight of 170.16 g/mol, XLogP of -0.12, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-(methoxymethyl)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one is sourced from PubChem (CID 70131219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).