(1R,4R,6R,7S,10S,13R,15S)-13-[(2R)-3,3-dimethyloxiran-2-yl]-7-methyl-2-methylidene-5,14,16-trioxatetracyclo[8.7.0.04,6.011,15]heptadec-11-en-7-ol

C20H28O5 — CID 101427013

IUPAC(1R,4R,6R,7S,10S,13R,15S)-13-[(2R)-3,3-dimethyloxiran-2-yl]-7-methyl-2-methylidene-5,14,16-trioxatetracyclo[8.7.0.04,6.011,15]heptadec-11-en-7-ol
SMILESC=C1C[C@H]2O[C@H]2[C@@](C)(O)CC[C@@H]2C3=C[C@H]([C@H]4OC4(C)C)O[C@@H]3OC[C@@H]12
InChIInChI=1S/C20H28O5/c1-10-7-14-17(23-14)20(4,21)6-5-11-12-8-15(16-19(2,3)25-16)24-18(12)22-9-13(10)11/h8,11,13-18,21H,1,5-7,9H2,2-4H3/t11-,13+,14-,15-,16-,17-,18+,20+/m1/s1
InChIKeyPVAIAJLEMKCLCA-SYAZFZFOSA-N
MW348.44 g/mol
LogP2.34
Rot. Bonds1

About (1R,4R,6R,7S,10S,13R,15S)-13-[(2R)-3,3-dimethyloxiran-2-yl]-7-methyl-2-methylidene-5,14,16-trioxatetracyclo[8.7.0.04,6.011,15]heptadec-11-en-7-ol

(1R,4R,6R,7S,10S,13R,15S)-13-[(2R)-3,3-dimethyloxiran-2-yl]-7-methyl-2-methylidene-5,14,16-trioxatetracyclo[8.7.0.04,6.011,15]heptadec-11-en-7-ol (PubChem CID 101427013) has the molecular formula C20H28O5 and a molecular weight of 348.44 g/mol. Its IUPAC name is (1R,4R,6R,7S,10S,13R,15S)-13-[(2R)-3,3-dimethyloxiran-2-yl]-7-methyl-2-methylidene-5,14,16-trioxatetracyclo[8.7.0.04,6.011,15]heptadec-11-en-7-ol.

Molecular Properties

Compound Name(1R,4R,6R,7S,10S,13R,15S)-13-[(2R)-3,3-dimethyloxiran-2-yl]-7-methyl-2-methylidene-5,14,16-trioxatetracyclo[8.7.0.04,6.011,15]heptadec-11-en-7-ol
PubChem CID101427013
Molecular FormulaC20H28O5
Molecular Weight348.44 g/mol
Exact Mass348.19
IUPAC Name(1R,4R,6R,7S,10S,13R,15S)-13-[(2R)-3,3-dimethyloxiran-2-yl]-7-methyl-2-methylidene-5,14,16-trioxatetracyclo[8.7.0.04,6.011,15]heptadec-11-en-7-ol
SMILESC=C1C[C@H]2O[C@H]2[C@@](C)(O)CC[C@@H]2C3=C[C@H]([C@H]4OC4(C)C)O[C@@H]3OC[C@@H]12
InChIInChI=1S/C20H28O5/c1-10-7-14-17(23-14)20(4,21)6-5-11-12-8-15(16-19(2,3)25-16)24-18(12)22-9-13(10)11/h8,11,13-18,21H,1,5-7,9H2,2-4H3/t11-,13+,14-,15-,16-,17-,18+,20+/m1/s1
InChIKeyPVAIAJLEMKCLCA-SYAZFZFOSA-N
XLogP2.34
TPSA63.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,4R,6R,7S,10S,13R,15S)-13-[(2R)-3,3-dimethyloxiran-2-yl]-7-methyl-2-methylidene-5,14,16-trioxatetracyclo[8.7.0.04,6.011,15]heptadec-11-en-7-ol 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 (1R,4R,6R,7S,10S,13R,15S)-13-[(2R)-3,3-dimethyloxiran-2-yl]-7-methyl-2-methylidene-5,14,16-trioxatetracyclo[8.7.0.04,6.011,15]heptadec-11-en-7-ol?
The IUPAC name of (1R,4R,6R,7S,10S,13R,15S)-13-[(2R)-3,3-dimethyloxiran-2-yl]-7-methyl-2-methylidene-5,14,16-trioxatetracyclo[8.7.0.04,6.011,15]heptadec-11-en-7-ol (CID 101427013) is (1R,4R,6R,7S,10S,13R,15S)-13-[(2R)-3,3-dimethyloxiran-2-yl]-7-methyl-2-methylidene-5,14,16-trioxatetracyclo[8.7.0.04,6.011,15]heptadec-11-en-7-ol.
What is the SMILES notation for (1R,4R,6R,7S,10S,13R,15S)-13-[(2R)-3,3-dimethyloxiran-2-yl]-7-methyl-2-methylidene-5,14,16-trioxatetracyclo[8.7.0.04,6.011,15]heptadec-11-en-7-ol?
The canonical SMILES for (1R,4R,6R,7S,10S,13R,15S)-13-[(2R)-3,3-dimethyloxiran-2-yl]-7-methyl-2-methylidene-5,14,16-trioxatetracyclo[8.7.0.04,6.011,15]heptadec-11-en-7-ol is C=C1C[C@H]2O[C@H]2[C@@](C)(O)CC[C@@H]2C3=C[C@H]([C@H]4OC4(C)C)O[C@@H]3OC[C@@H]12.
What is the InChIKey of (1R,4R,6R,7S,10S,13R,15S)-13-[(2R)-3,3-dimethyloxiran-2-yl]-7-methyl-2-methylidene-5,14,16-trioxatetracyclo[8.7.0.04,6.011,15]heptadec-11-en-7-ol?
The InChIKey is PVAIAJLEMKCLCA-SYAZFZFOSA-N. The full InChI is InChI=1S/C20H28O5/c1-10-7-14-17(23-14)20(4,21)6-5-11-12-8-15(16-19(2,3)25-16)24-18(12)22-9-13(10)11/h8,11,13-18,21H,1,5-7,9H2,2-4H3/t11-,13+,14-,15-,16-,17-,18+,20+/m1/s1.
What are the key properties of (1R,4R,6R,7S,10S,13R,15S)-13-[(2R)-3,3-dimethyloxiran-2-yl]-7-methyl-2-methylidene-5,14,16-trioxatetracyclo[8.7.0.04,6.011,15]heptadec-11-en-7-ol?
(1R,4R,6R,7S,10S,13R,15S)-13-[(2R)-3,3-dimethyloxiran-2-yl]-7-methyl-2-methylidene-5,14,16-trioxatetracyclo[8.7.0.04,6.011,15]heptadec-11-en-7-ol has a molecular weight of 348.44 g/mol, XLogP of 2.34, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,6R,7S,10S,13R,15S)-13-[(2R)-3,3-dimethyloxiran-2-yl]-7-methyl-2-methylidene-5,14,16-trioxatetracyclo[8.7.0.04,6.011,15]heptadec-11-en-7-ol is sourced from PubChem (CID 101427013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).