(1R,3S,8R,11S,13R,18S,20R)-20-methyl-2,7,12,17-tetraoxatetracyclo[9.9.0.03,8.013,18]icos-9-ene

C17H26O4 — CID 11162208

IUPAC(1R,3S,8R,11S,13R,18S,20R)-20-methyl-2,7,12,17-tetraoxatetracyclo[9.9.0.03,8.013,18]icos-9-ene
SMILESC[C@@H]1C[C@@H]2OCCC[C@H]2O[C@H]2C=C[C@H]3OCCC[C@@H]3O[C@H]12
InChIInChI=1S/C17H26O4/c1-11-10-16-14(5-3-9-19-16)20-15-7-6-12-13(21-17(11)15)4-2-8-18-12/h6-7,11-17H,2-5,8-10H2,1H3/t11-,12-,13+,14-,15+,16+,17-/m1/s1
InChIKeyXNROXHQSBLYBKB-PCEZLPAMSA-N
MW294.39 g/mol
LogP2.46
Rot. Bonds

About (1R,3S,8R,11S,13R,18S,20R)-20-methyl-2,7,12,17-tetraoxatetracyclo[9.9.0.03,8.013,18]icos-9-ene

(1R,3S,8R,11S,13R,18S,20R)-20-methyl-2,7,12,17-tetraoxatetracyclo[9.9.0.03,8.013,18]icos-9-ene (PubChem CID 11162208) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is (1R,3S,8R,11S,13R,18S,20R)-20-methyl-2,7,12,17-tetraoxatetracyclo[9.9.0.03,8.013,18]icos-9-ene.

Molecular Properties

Compound Name(1R,3S,8R,11S,13R,18S,20R)-20-methyl-2,7,12,17-tetraoxatetracyclo[9.9.0.03,8.013,18]icos-9-ene
PubChem CID11162208
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Name(1R,3S,8R,11S,13R,18S,20R)-20-methyl-2,7,12,17-tetraoxatetracyclo[9.9.0.03,8.013,18]icos-9-ene
SMILESC[C@@H]1C[C@@H]2OCCC[C@H]2O[C@H]2C=C[C@H]3OCCC[C@@H]3O[C@H]12
InChIInChI=1S/C17H26O4/c1-11-10-16-14(5-3-9-19-16)20-15-7-6-12-13(21-17(11)15)4-2-8-18-12/h6-7,11-17H,2-5,8-10H2,1H3/t11-,12-,13+,14-,15+,16+,17-/m1/s1
InChIKeyXNROXHQSBLYBKB-PCEZLPAMSA-N
XLogP2.46
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,8R,11S,13R,18S,20R)-20-methyl-2,7,12,17-tetraoxatetracyclo[9.9.0.03,8.013,18]icos-9-ene?
The IUPAC name of (1R,3S,8R,11S,13R,18S,20R)-20-methyl-2,7,12,17-tetraoxatetracyclo[9.9.0.03,8.013,18]icos-9-ene (CID 11162208) is (1R,3S,8R,11S,13R,18S,20R)-20-methyl-2,7,12,17-tetraoxatetracyclo[9.9.0.03,8.013,18]icos-9-ene.
What is the SMILES notation for (1R,3S,8R,11S,13R,18S,20R)-20-methyl-2,7,12,17-tetraoxatetracyclo[9.9.0.03,8.013,18]icos-9-ene?
The canonical SMILES for (1R,3S,8R,11S,13R,18S,20R)-20-methyl-2,7,12,17-tetraoxatetracyclo[9.9.0.03,8.013,18]icos-9-ene is C[C@@H]1C[C@@H]2OCCC[C@H]2O[C@H]2C=C[C@H]3OCCC[C@@H]3O[C@H]12.
What is the InChIKey of (1R,3S,8R,11S,13R,18S,20R)-20-methyl-2,7,12,17-tetraoxatetracyclo[9.9.0.03,8.013,18]icos-9-ene?
The InChIKey is XNROXHQSBLYBKB-PCEZLPAMSA-N. The full InChI is InChI=1S/C17H26O4/c1-11-10-16-14(5-3-9-19-16)20-15-7-6-12-13(21-17(11)15)4-2-8-18-12/h6-7,11-17H,2-5,8-10H2,1H3/t11-,12-,13+,14-,15+,16+,17-/m1/s1.
What are the key properties of (1R,3S,8R,11S,13R,18S,20R)-20-methyl-2,7,12,17-tetraoxatetracyclo[9.9.0.03,8.013,18]icos-9-ene?
(1R,3S,8R,11S,13R,18S,20R)-20-methyl-2,7,12,17-tetraoxatetracyclo[9.9.0.03,8.013,18]icos-9-ene has a molecular weight of 294.39 g/mol, XLogP of 2.46, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,8R,11S,13R,18S,20R)-20-methyl-2,7,12,17-tetraoxatetracyclo[9.9.0.03,8.013,18]icos-9-ene is sourced from PubChem (CID 11162208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).