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

C7H8O4 — CID 70130686

IUPAC(1S,5R)-3-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one
SMILESO=C1C(CO)=C[C@H]2CO[C@@H]1O2
InChIInChI=1S/C7H8O4/c8-2-4-1-5-3-10-7(11-5)6(4)9/h1,5,7-8H,2-3H2/t5-,7+/m0/s1
InChIKeyNXSSXACEOSONRX-CAHLUQPWSA-N
MW156.14 g/mol
LogP-0.77
Rot. Bonds1

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

(1S,5R)-3-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one (PubChem CID 70130686) has the molecular formula C7H8O4 and a molecular weight of 156.14 g/mol. Its IUPAC name is (1S,5R)-3-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one.

Molecular Properties

Compound Name(1S,5R)-3-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one
PubChem CID70130686
Molecular FormulaC7H8O4
Molecular Weight156.14 g/mol
Exact Mass156.04
IUPAC Name(1S,5R)-3-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one
SMILESO=C1C(CO)=C[C@H]2CO[C@@H]1O2
InChIInChI=1S/C7H8O4/c8-2-4-1-5-3-10-7(11-5)6(4)9/h1,5,7-8H,2-3H2/t5-,7+/m0/s1
InChIKeyNXSSXACEOSONRX-CAHLUQPWSA-N
XLogP-0.77
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.14
LogP ≤ 5-0.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one?
The IUPAC name of (1S,5R)-3-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one (CID 70130686) is (1S,5R)-3-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one.
What is the SMILES notation for (1S,5R)-3-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one?
The canonical SMILES for (1S,5R)-3-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one is O=C1C(CO)=C[C@H]2CO[C@@H]1O2.
What is the InChIKey of (1S,5R)-3-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one?
The InChIKey is NXSSXACEOSONRX-CAHLUQPWSA-N. The full InChI is InChI=1S/C7H8O4/c8-2-4-1-5-3-10-7(11-5)6(4)9/h1,5,7-8H,2-3H2/t5-,7+/m0/s1.
What are the key properties of (1S,5R)-3-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one?
(1S,5R)-3-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one has a molecular weight of 156.14 g/mol, XLogP of -0.77, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one is sourced from PubChem (CID 70130686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).