(1S,3R,4S,7R,9S,12R)-6,8,10-trioxatetracyclo[7.3.0.03,7.04,12]dodecan-2-one

C9H10O4 — CID 15972045

IUPAC(1S,3R,4S,7R,9S,12R)-6,8,10-trioxatetracyclo[7.3.0.03,7.04,12]dodecan-2-one
SMILESO=C1[C@@H]2[C@H]3OC[C@@H]2[C@@H]2CO[C@H](O3)[C@H]12
InChIInChI=1S/C9H10O4/c10-7-5-3-1-11-8(5)13-9-6(7)4(3)2-12-9/h3-6,8-9H,1-2H2/t3-,4+,5-,6+,8+,9-
InChIKeyLFKONQGXXLWTJU-JWPNPCIKSA-N
MW182.17 g/mol
LogP-0.22
Rot. Bonds

About (1S,3R,4S,7R,9S,12R)-6,8,10-trioxatetracyclo[7.3.0.03,7.04,12]dodecan-2-one

(1S,3R,4S,7R,9S,12R)-6,8,10-trioxatetracyclo[7.3.0.03,7.04,12]dodecan-2-one (PubChem CID 15972045) has the molecular formula C9H10O4 and a molecular weight of 182.17 g/mol. Its IUPAC name is (1S,3R,4S,7R,9S,12R)-6,8,10-trioxatetracyclo[7.3.0.03,7.04,12]dodecan-2-one.

Molecular Properties

Compound Name(1S,3R,4S,7R,9S,12R)-6,8,10-trioxatetracyclo[7.3.0.03,7.04,12]dodecan-2-one
PubChem CID15972045
Molecular FormulaC9H10O4
Molecular Weight182.17 g/mol
Exact Mass182.06
IUPAC Name(1S,3R,4S,7R,9S,12R)-6,8,10-trioxatetracyclo[7.3.0.03,7.04,12]dodecan-2-one
SMILESO=C1[C@@H]2[C@H]3OC[C@@H]2[C@@H]2CO[C@H](O3)[C@H]12
InChIInChI=1S/C9H10O4/c10-7-5-3-1-11-8(5)13-9-6(7)4(3)2-12-9/h3-6,8-9H,1-2H2/t3-,4+,5-,6+,8+,9-
InChIKeyLFKONQGXXLWTJU-JWPNPCIKSA-N
XLogP-0.22
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.17
LogP ≤ 5-0.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,3R,4S,7R,9S,12R)-6,8,10-trioxatetracyclo[7.3.0.03,7.04,12]dodecan-2-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,3R,4S,7R,9S,12R)-6,8,10-trioxatetracyclo[7.3.0.03,7.04,12]dodecan-2-one?
The IUPAC name of (1S,3R,4S,7R,9S,12R)-6,8,10-trioxatetracyclo[7.3.0.03,7.04,12]dodecan-2-one (CID 15972045) is (1S,3R,4S,7R,9S,12R)-6,8,10-trioxatetracyclo[7.3.0.03,7.04,12]dodecan-2-one.
What is the SMILES notation for (1S,3R,4S,7R,9S,12R)-6,8,10-trioxatetracyclo[7.3.0.03,7.04,12]dodecan-2-one?
The canonical SMILES for (1S,3R,4S,7R,9S,12R)-6,8,10-trioxatetracyclo[7.3.0.03,7.04,12]dodecan-2-one is O=C1[C@@H]2[C@H]3OC[C@@H]2[C@@H]2CO[C@H](O3)[C@H]12.
What is the InChIKey of (1S,3R,4S,7R,9S,12R)-6,8,10-trioxatetracyclo[7.3.0.03,7.04,12]dodecan-2-one?
The InChIKey is LFKONQGXXLWTJU-JWPNPCIKSA-N. The full InChI is InChI=1S/C9H10O4/c10-7-5-3-1-11-8(5)13-9-6(7)4(3)2-12-9/h3-6,8-9H,1-2H2/t3-,4+,5-,6+,8+,9-.
What are the key properties of (1S,3R,4S,7R,9S,12R)-6,8,10-trioxatetracyclo[7.3.0.03,7.04,12]dodecan-2-one?
(1S,3R,4S,7R,9S,12R)-6,8,10-trioxatetracyclo[7.3.0.03,7.04,12]dodecan-2-one has a molecular weight of 182.17 g/mol, XLogP of -0.22, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4S,7R,9S,12R)-6,8,10-trioxatetracyclo[7.3.0.03,7.04,12]dodecan-2-one is sourced from PubChem (CID 15972045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).