(1S,3R,5S,6R,8S,10R,12S,14S)-6-ethenyl-1,3-dimethyl-14-phenylmethoxy-12-(3-phenylmethoxypropyl)-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-5-ol

C32H42O6 — CID 11272428

IUPAC(1S,3R,5S,6R,8S,10R,12S,14S)-6-ethenyl-1,3-dimethyl-14-phenylmethoxy-12-(3-phenylmethoxypropyl)-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-5-ol
SMILESC=C[C@H]1O[C@H]2C[C@H]3O[C@@H](CCCOCc4ccccc4)C[C@H](OCc4ccccc4)[C@]3(C)O[C@]2(C)C[C@@H]1O
InChIInChI=1S/C32H42O6/c1-4-27-26(33)20-31(2)28(37-27)19-30-32(3,38-31)29(35-22-24-14-9-6-10-15-24)18-25(36-30)16-11-17-34-21-23-12-7-5-8-13-23/h4-10,12-15,25-30,33H,1,11,16-22H2,2-3H3/t25-,26-,27+,28-,29-,30+,31+,32-/m0/s1
InChIKeyYRRSWMUALXRPFR-NFENYHTQSA-N
MW522.68 g/mol
LogP5.37
Rot. Bonds10

About (1S,3R,5S,6R,8S,10R,12S,14S)-6-ethenyl-1,3-dimethyl-14-phenylmethoxy-12-(3-phenylmethoxypropyl)-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-5-ol

(1S,3R,5S,6R,8S,10R,12S,14S)-6-ethenyl-1,3-dimethyl-14-phenylmethoxy-12-(3-phenylmethoxypropyl)-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-5-ol (PubChem CID 11272428) has the molecular formula C32H42O6 and a molecular weight of 522.68 g/mol. Its IUPAC name is (1S,3R,5S,6R,8S,10R,12S,14S)-6-ethenyl-1,3-dimethyl-14-phenylmethoxy-12-(3-phenylmethoxypropyl)-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-5-ol.

Molecular Properties

Compound Name(1S,3R,5S,6R,8S,10R,12S,14S)-6-ethenyl-1,3-dimethyl-14-phenylmethoxy-12-(3-phenylmethoxypropyl)-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-5-ol
PubChem CID11272428
Molecular FormulaC32H42O6
Molecular Weight522.68 g/mol
Exact Mass522.30
IUPAC Name(1S,3R,5S,6R,8S,10R,12S,14S)-6-ethenyl-1,3-dimethyl-14-phenylmethoxy-12-(3-phenylmethoxypropyl)-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-5-ol
SMILESC=C[C@H]1O[C@H]2C[C@H]3O[C@@H](CCCOCc4ccccc4)C[C@H](OCc4ccccc4)[C@]3(C)O[C@]2(C)C[C@@H]1O
InChIInChI=1S/C32H42O6/c1-4-27-26(33)20-31(2)28(37-27)19-30-32(3,38-31)29(35-22-24-14-9-6-10-15-24)18-25(36-30)16-11-17-34-21-23-12-7-5-8-13-23/h4-10,12-15,25-30,33H,1,11,16-22H2,2-3H3/t25-,26-,27+,28-,29-,30+,31+,32-/m0/s1
InChIKeyYRRSWMUALXRPFR-NFENYHTQSA-N
XLogP5.37
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.68
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,3R,5S,6R,8S,10R,12S,14S)-6-ethenyl-1,3-dimethyl-14-phenylmethoxy-12-(3-phenylmethoxypropyl)-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-5-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,5S,6R,8S,10R,12S,14S)-6-ethenyl-1,3-dimethyl-14-phenylmethoxy-12-(3-phenylmethoxypropyl)-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-5-ol?
The IUPAC name of (1S,3R,5S,6R,8S,10R,12S,14S)-6-ethenyl-1,3-dimethyl-14-phenylmethoxy-12-(3-phenylmethoxypropyl)-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-5-ol (CID 11272428) is (1S,3R,5S,6R,8S,10R,12S,14S)-6-ethenyl-1,3-dimethyl-14-phenylmethoxy-12-(3-phenylmethoxypropyl)-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-5-ol.
What is the SMILES notation for (1S,3R,5S,6R,8S,10R,12S,14S)-6-ethenyl-1,3-dimethyl-14-phenylmethoxy-12-(3-phenylmethoxypropyl)-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-5-ol?
The canonical SMILES for (1S,3R,5S,6R,8S,10R,12S,14S)-6-ethenyl-1,3-dimethyl-14-phenylmethoxy-12-(3-phenylmethoxypropyl)-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-5-ol is C=C[C@H]1O[C@H]2C[C@H]3O[C@@H](CCCOCc4ccccc4)C[C@H](OCc4ccccc4)[C@]3(C)O[C@]2(C)C[C@@H]1O.
What is the InChIKey of (1S,3R,5S,6R,8S,10R,12S,14S)-6-ethenyl-1,3-dimethyl-14-phenylmethoxy-12-(3-phenylmethoxypropyl)-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-5-ol?
The InChIKey is YRRSWMUALXRPFR-NFENYHTQSA-N. The full InChI is InChI=1S/C32H42O6/c1-4-27-26(33)20-31(2)28(37-27)19-30-32(3,38-31)29(35-22-24-14-9-6-10-15-24)18-25(36-30)16-11-17-34-21-23-12-7-5-8-13-23/h4-10,12-15,25-30,33H,1,11,16-22H2,2-3H3/t25-,26-,27+,28-,29-,30+,31+,32-/m0/s1.
What are the key properties of (1S,3R,5S,6R,8S,10R,12S,14S)-6-ethenyl-1,3-dimethyl-14-phenylmethoxy-12-(3-phenylmethoxypropyl)-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-5-ol?
(1S,3R,5S,6R,8S,10R,12S,14S)-6-ethenyl-1,3-dimethyl-14-phenylmethoxy-12-(3-phenylmethoxypropyl)-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-5-ol has a molecular weight of 522.68 g/mol, XLogP of 5.37, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,5S,6R,8S,10R,12S,14S)-6-ethenyl-1,3-dimethyl-14-phenylmethoxy-12-(3-phenylmethoxypropyl)-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-5-ol is sourced from PubChem (CID 11272428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).