(1R,2R,3S,7R,9S,11S,13R,17S)-6,8,10,12,14-pentaoxapentacyclo[9.6.0.02,9.03,7.013,17]heptadeca-4,15-diene

C12H12O5 — CID 102048381

IUPAC(1R,2R,3S,7R,9S,11S,13R,17S)-6,8,10,12,14-pentaoxapentacyclo[9.6.0.02,9.03,7.013,17]heptadeca-4,15-diene
SMILESC1=C[C@@H]2[C@H](O1)O[C@H]1O[C@@H]3O[C@H]4OC=C[C@H]4[C@@H]3[C@H]12
InChIInChI=1S/C12H12O5/c1-3-13-9-5(1)7-8-6-2-4-14-10(6)16-12(8)17-11(7)15-9/h1-12H/t5-,6-,7+,8+,9+,10+,11-,12-/m0/s1
InChIKeyOPPZUXTYPADUTA-NKUXFBMISA-N
MW236.22 g/mol
LogP0.93
Rot. Bonds

About (1R,2R,3S,7R,9S,11S,13R,17S)-6,8,10,12,14-pentaoxapentacyclo[9.6.0.02,9.03,7.013,17]heptadeca-4,15-diene

(1R,2R,3S,7R,9S,11S,13R,17S)-6,8,10,12,14-pentaoxapentacyclo[9.6.0.02,9.03,7.013,17]heptadeca-4,15-diene (PubChem CID 102048381) has the molecular formula C12H12O5 and a molecular weight of 236.22 g/mol. Its IUPAC name is (1R,2R,3S,7R,9S,11S,13R,17S)-6,8,10,12,14-pentaoxapentacyclo[9.6.0.02,9.03,7.013,17]heptadeca-4,15-diene.

Molecular Properties

Compound Name(1R,2R,3S,7R,9S,11S,13R,17S)-6,8,10,12,14-pentaoxapentacyclo[9.6.0.02,9.03,7.013,17]heptadeca-4,15-diene
PubChem CID102048381
Molecular FormulaC12H12O5
Molecular Weight236.22 g/mol
Exact Mass236.07
IUPAC Name(1R,2R,3S,7R,9S,11S,13R,17S)-6,8,10,12,14-pentaoxapentacyclo[9.6.0.02,9.03,7.013,17]heptadeca-4,15-diene
SMILESC1=C[C@@H]2[C@H](O1)O[C@H]1O[C@@H]3O[C@H]4OC=C[C@H]4[C@@H]3[C@H]12
InChIInChI=1S/C12H12O5/c1-3-13-9-5(1)7-8-6-2-4-14-10(6)16-12(8)17-11(7)15-9/h1-12H/t5-,6-,7+,8+,9+,10+,11-,12-/m0/s1
InChIKeyOPPZUXTYPADUTA-NKUXFBMISA-N
XLogP0.93
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.22
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1R,2R,3S,7R,9S,11S,13R,17S)-6,8,10,12,14-pentaoxapentacyclo[9.6.0.02,9.03,7.013,17]heptadeca-4,15-diene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,7R,9S,11S,13R,17S)-6,8,10,12,14-pentaoxapentacyclo[9.6.0.02,9.03,7.013,17]heptadeca-4,15-diene?
The IUPAC name of (1R,2R,3S,7R,9S,11S,13R,17S)-6,8,10,12,14-pentaoxapentacyclo[9.6.0.02,9.03,7.013,17]heptadeca-4,15-diene (CID 102048381) is (1R,2R,3S,7R,9S,11S,13R,17S)-6,8,10,12,14-pentaoxapentacyclo[9.6.0.02,9.03,7.013,17]heptadeca-4,15-diene.
What is the SMILES notation for (1R,2R,3S,7R,9S,11S,13R,17S)-6,8,10,12,14-pentaoxapentacyclo[9.6.0.02,9.03,7.013,17]heptadeca-4,15-diene?
The canonical SMILES for (1R,2R,3S,7R,9S,11S,13R,17S)-6,8,10,12,14-pentaoxapentacyclo[9.6.0.02,9.03,7.013,17]heptadeca-4,15-diene is C1=C[C@@H]2[C@H](O1)O[C@H]1O[C@@H]3O[C@H]4OC=C[C@H]4[C@@H]3[C@H]12.
What is the InChIKey of (1R,2R,3S,7R,9S,11S,13R,17S)-6,8,10,12,14-pentaoxapentacyclo[9.6.0.02,9.03,7.013,17]heptadeca-4,15-diene?
The InChIKey is OPPZUXTYPADUTA-NKUXFBMISA-N. The full InChI is InChI=1S/C12H12O5/c1-3-13-9-5(1)7-8-6-2-4-14-10(6)16-12(8)17-11(7)15-9/h1-12H/t5-,6-,7+,8+,9+,10+,11-,12-/m0/s1.
What are the key properties of (1R,2R,3S,7R,9S,11S,13R,17S)-6,8,10,12,14-pentaoxapentacyclo[9.6.0.02,9.03,7.013,17]heptadeca-4,15-diene?
(1R,2R,3S,7R,9S,11S,13R,17S)-6,8,10,12,14-pentaoxapentacyclo[9.6.0.02,9.03,7.013,17]heptadeca-4,15-diene has a molecular weight of 236.22 g/mol, XLogP of 0.93, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,7R,9S,11S,13R,17S)-6,8,10,12,14-pentaoxapentacyclo[9.6.0.02,9.03,7.013,17]heptadeca-4,15-diene is sourced from PubChem (CID 102048381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).