(1S,3R,6R,8S,10R,12S,13R)-12-ethenyl-1,3,12-trimethyl-6-phenyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-13-ol

C21H28O5 — CID 11222143

IUPAC(1S,3R,6R,8S,10R,12S,13R)-12-ethenyl-1,3,12-trimethyl-6-phenyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-13-ol
SMILESC=C[C@]1(C)O[C@@H]2C[C@@H]3O[C@H](c4ccccc4)OC[C@@]3(C)O[C@@]2(C)C[C@H]1O
InChIInChI=1S/C21H28O5/c1-5-19(2)15(22)12-20(3)17(25-19)11-16-21(4,26-20)13-23-18(24-16)14-9-7-6-8-10-14/h5-10,15-18,22H,1,11-13H2,2-4H3/t15-,16+,17-,18-,19+,20+,21-/m1/s1
InChIKeyBODPKBBJRVVRPA-LTGKAUERSA-N
MW360.45 g/mol
LogP3.13
Rot. Bonds2

About (1S,3R,6R,8S,10R,12S,13R)-12-ethenyl-1,3,12-trimethyl-6-phenyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-13-ol

(1S,3R,6R,8S,10R,12S,13R)-12-ethenyl-1,3,12-trimethyl-6-phenyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-13-ol (PubChem CID 11222143) has the molecular formula C21H28O5 and a molecular weight of 360.45 g/mol. Its IUPAC name is (1S,3R,6R,8S,10R,12S,13R)-12-ethenyl-1,3,12-trimethyl-6-phenyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-13-ol.

Molecular Properties

Compound Name(1S,3R,6R,8S,10R,12S,13R)-12-ethenyl-1,3,12-trimethyl-6-phenyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-13-ol
PubChem CID11222143
Molecular FormulaC21H28O5
Molecular Weight360.45 g/mol
Exact Mass360.19
IUPAC Name(1S,3R,6R,8S,10R,12S,13R)-12-ethenyl-1,3,12-trimethyl-6-phenyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-13-ol
SMILESC=C[C@]1(C)O[C@@H]2C[C@@H]3O[C@H](c4ccccc4)OC[C@@]3(C)O[C@@]2(C)C[C@H]1O
InChIInChI=1S/C21H28O5/c1-5-19(2)15(22)12-20(3)17(25-19)11-16-21(4,26-20)13-23-18(24-16)14-9-7-6-8-10-14/h5-10,15-18,22H,1,11-13H2,2-4H3/t15-,16+,17-,18-,19+,20+,21-/m1/s1
InChIKeyBODPKBBJRVVRPA-LTGKAUERSA-N
XLogP3.13
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,3R,6R,8S,10R,12S,13R)-12-ethenyl-1,3,12-trimethyl-6-phenyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-13-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,6R,8S,10R,12S,13R)-12-ethenyl-1,3,12-trimethyl-6-phenyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-13-ol?
The IUPAC name of (1S,3R,6R,8S,10R,12S,13R)-12-ethenyl-1,3,12-trimethyl-6-phenyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-13-ol (CID 11222143) is (1S,3R,6R,8S,10R,12S,13R)-12-ethenyl-1,3,12-trimethyl-6-phenyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-13-ol.
What is the SMILES notation for (1S,3R,6R,8S,10R,12S,13R)-12-ethenyl-1,3,12-trimethyl-6-phenyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-13-ol?
The canonical SMILES for (1S,3R,6R,8S,10R,12S,13R)-12-ethenyl-1,3,12-trimethyl-6-phenyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-13-ol is C=C[C@]1(C)O[C@@H]2C[C@@H]3O[C@H](c4ccccc4)OC[C@@]3(C)O[C@@]2(C)C[C@H]1O.
What is the InChIKey of (1S,3R,6R,8S,10R,12S,13R)-12-ethenyl-1,3,12-trimethyl-6-phenyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-13-ol?
The InChIKey is BODPKBBJRVVRPA-LTGKAUERSA-N. The full InChI is InChI=1S/C21H28O5/c1-5-19(2)15(22)12-20(3)17(25-19)11-16-21(4,26-20)13-23-18(24-16)14-9-7-6-8-10-14/h5-10,15-18,22H,1,11-13H2,2-4H3/t15-,16+,17-,18-,19+,20+,21-/m1/s1.
What are the key properties of (1S,3R,6R,8S,10R,12S,13R)-12-ethenyl-1,3,12-trimethyl-6-phenyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-13-ol?
(1S,3R,6R,8S,10R,12S,13R)-12-ethenyl-1,3,12-trimethyl-6-phenyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-13-ol has a molecular weight of 360.45 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,6R,8S,10R,12S,13R)-12-ethenyl-1,3,12-trimethyl-6-phenyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-13-ol is sourced from PubChem (CID 11222143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).