(1S,2S,4S,5S,7S,8S,9S,11S,13S)-1-methyl-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

C21H24O6 — CID 25125268

IUPAC(1S,2S,4S,5S,7S,8S,9S,11S,13S)-1-methyl-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@]1(O[C@H]1C[C@H]1C4=C(CC[C@@]13C)C(=O)OC4)[C@]21CO1
InChIInChI=1S/C21H24O6/c1-9(2)19-14(26-19)15-21(27-15)17(3)5-4-10-11(7-23-16(10)22)12(17)6-13-20(21,25-13)18(19)8-24-18/h9,12-15H,4-8H2,1-3H3/t12-,13-,14-,15-,17-,18-,19-,20+,21+/m0/s1
InChIKeyVPQYMIGPMNLYEE-XESGGTJHSA-N
MW372.42 g/mol
LogP1.51
Rot. Bonds1

About (1S,2S,4S,5S,7S,8S,9S,11S,13S)-1-methyl-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,13S)-1-methyl-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 25125268) has the molecular formula C21H24O6 and a molecular weight of 372.42 g/mol. Its IUPAC name is (1S,2S,4S,5S,7S,8S,9S,11S,13S)-1-methyl-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,13S)-1-methyl-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 CID25125268
Molecular FormulaC21H24O6
Molecular Weight372.42 g/mol
Exact Mass372.16
IUPAC Name(1S,2S,4S,5S,7S,8S,9S,11S,13S)-1-methyl-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@]1(O[C@H]1C[C@H]1C4=C(CC[C@@]13C)C(=O)OC4)[C@]21CO1
InChIInChI=1S/C21H24O6/c1-9(2)19-14(26-19)15-21(27-15)17(3)5-4-10-11(7-23-16(10)22)12(17)6-13-20(21,25-13)18(19)8-24-18/h9,12-15H,4-8H2,1-3H3/t12-,13-,14-,15-,17-,18-,19-,20+,21+/m0/s1
InChIKeyVPQYMIGPMNLYEE-XESGGTJHSA-N
XLogP1.51
TPSA76.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 51.51
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,13S)-1-methyl-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

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S,5S,7S,8S,9S,11S,13S)-1-methyl-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,13S)-1-methyl-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 25125268) is (1S,2S,4S,5S,7S,8S,9S,11S,13S)-1-methyl-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,13S)-1-methyl-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,13S)-1-methyl-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@]1(O[C@H]1C[C@H]1C4=C(CC[C@@]13C)C(=O)OC4)[C@]21CO1.
What is the InChIKey of (1S,2S,4S,5S,7S,8S,9S,11S,13S)-1-methyl-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 VPQYMIGPMNLYEE-XESGGTJHSA-N. The full InChI is InChI=1S/C21H24O6/c1-9(2)19-14(26-19)15-21(27-15)17(3)5-4-10-11(7-23-16(10)22)12(17)6-13-20(21,25-13)18(19)8-24-18/h9,12-15H,4-8H2,1-3H3/t12-,13-,14-,15-,17-,18-,19-,20+,21+/m0/s1.
What are the key properties of (1S,2S,4S,5S,7S,8S,9S,11S,13S)-1-methyl-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,13S)-1-methyl-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 372.42 g/mol, XLogP of 1.51, 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,13S)-1-methyl-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 25125268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).