(1S,2S,4S,5S,7S,8S,9S,11S,13R)-7-propan-2-ylspiro[3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-ene-8,2'-oxirane]-17-one

C20H22O6 — CID 54587455

IUPAC(1S,2S,4S,5S,7S,8S,9S,11S,13R)-7-propan-2-ylspiro[3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-ene-8,2'-oxirane]-17-one
SMILESCC(C)[C@]12O[C@H]1[C@@H]1O[C@@]13[C@H]1CCC4=C(COC4=O)[C@@H]1C[C@@H]1O[C@@]13[C@]21CO1
InChIInChI=1S/C20H22O6/c1-8(2)18-14(25-18)15-19(26-15)12-4-3-9-11(6-22-16(9)21)10(12)5-13-20(19,24-13)17(18)7-23-17/h8,10,12-15H,3-7H2,1-2H3/t10-,12-,13-,14-,15-,17-,18-,19-,20+/m0/s1
InChIKeyGWQAVERIIYFZNG-ROEOZTKYSA-N
MW358.39 g/mol
LogP1.12
Rot. Bonds1

About (1S,2S,4S,5S,7S,8S,9S,11S,13R)-7-propan-2-ylspiro[3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-ene-8,2'-oxirane]-17-one

(1S,2S,4S,5S,7S,8S,9S,11S,13R)-7-propan-2-ylspiro[3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-ene-8,2'-oxirane]-17-one (PubChem CID 54587455) has the molecular formula C20H22O6 and a molecular weight of 358.39 g/mol. Its IUPAC name is (1S,2S,4S,5S,7S,8S,9S,11S,13R)-7-propan-2-ylspiro[3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-ene-8,2'-oxirane]-17-one.

Molecular Properties

Compound Name(1S,2S,4S,5S,7S,8S,9S,11S,13R)-7-propan-2-ylspiro[3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-ene-8,2'-oxirane]-17-one
PubChem CID54587455
Molecular FormulaC20H22O6
Molecular Weight358.39 g/mol
Exact Mass358.14
IUPAC Name(1S,2S,4S,5S,7S,8S,9S,11S,13R)-7-propan-2-ylspiro[3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-ene-8,2'-oxirane]-17-one
SMILESCC(C)[C@]12O[C@H]1[C@@H]1O[C@@]13[C@H]1CCC4=C(COC4=O)[C@@H]1C[C@@H]1O[C@@]13[C@]21CO1
InChIInChI=1S/C20H22O6/c1-8(2)18-14(25-18)15-19(26-15)12-4-3-9-11(6-22-16(9)21)10(12)5-13-20(19,24-13)17(18)7-23-17/h8,10,12-15H,3-7H2,1-2H3/t10-,12-,13-,14-,15-,17-,18-,19-,20+/m0/s1
InChIKeyGWQAVERIIYFZNG-ROEOZTKYSA-N
XLogP1.12
TPSA76.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1S,2S,4S,5S,7S,8S,9S,11S,13R)-7-propan-2-ylspiro[3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-ene-8,2'-oxirane]-17-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,2S,4S,5S,7S,8S,9S,11S,13R)-7-propan-2-ylspiro[3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-ene-8,2'-oxirane]-17-one?
The IUPAC name of (1S,2S,4S,5S,7S,8S,9S,11S,13R)-7-propan-2-ylspiro[3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-ene-8,2'-oxirane]-17-one (CID 54587455) is (1S,2S,4S,5S,7S,8S,9S,11S,13R)-7-propan-2-ylspiro[3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-ene-8,2'-oxirane]-17-one.
What is the SMILES notation for (1S,2S,4S,5S,7S,8S,9S,11S,13R)-7-propan-2-ylspiro[3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-ene-8,2'-oxirane]-17-one?
The canonical SMILES for (1S,2S,4S,5S,7S,8S,9S,11S,13R)-7-propan-2-ylspiro[3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-ene-8,2'-oxirane]-17-one is CC(C)[C@]12O[C@H]1[C@@H]1O[C@@]13[C@H]1CCC4=C(COC4=O)[C@@H]1C[C@@H]1O[C@@]13[C@]21CO1.
What is the InChIKey of (1S,2S,4S,5S,7S,8S,9S,11S,13R)-7-propan-2-ylspiro[3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-ene-8,2'-oxirane]-17-one?
The InChIKey is GWQAVERIIYFZNG-ROEOZTKYSA-N. The full InChI is InChI=1S/C20H22O6/c1-8(2)18-14(25-18)15-19(26-15)12-4-3-9-11(6-22-16(9)21)10(12)5-13-20(19,24-13)17(18)7-23-17/h8,10,12-15H,3-7H2,1-2H3/t10-,12-,13-,14-,15-,17-,18-,19-,20+/m0/s1.
What are the key properties of (1S,2S,4S,5S,7S,8S,9S,11S,13R)-7-propan-2-ylspiro[3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-ene-8,2'-oxirane]-17-one?
(1S,2S,4S,5S,7S,8S,9S,11S,13R)-7-propan-2-ylspiro[3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-ene-8,2'-oxirane]-17-one has a molecular weight of 358.39 g/mol, XLogP of 1.12, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S,5S,7S,8S,9S,11S,13R)-7-propan-2-ylspiro[3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-ene-8,2'-oxirane]-17-one is sourced from PubChem (CID 54587455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).