5-(7-but-3-enyl-2-ethyl-6-hydroxy-6-methyloxepan-3-yl)oxy-13-[(3E,5E)-7-hydroxy-4,5-dimethyl-7-phenylhepta-3,5-dienyl]-6,6,11,14-tetramethyl-2,7,12-trioxatricyclo[9.4.0.03,8]pentadecan-9-ol

C44H68O8 — CID 143020929

IUPAC5-(7-but-3-enyl-2-ethyl-6-hydroxy-6-methyloxepan-3-yl)oxy-13-[(3E,5E)-7-hydroxy-4,5-dimethyl-7-phenylhepta-3,5-dienyl]-6,6,11,14-tetramethyl-2,7,12-trioxatricyclo[9.4.0.03,8]pentadecan-9-ol
SMILESC=CCCC1OC(CC)C(OC2CC3OC4CC(C)C(CC/C=C(C)/C(C)=C/C(O)c5ccccc5)OC4(C)CC(O)C3OC2(C)C)CCC1(C)O
InChIInChI=1S/C44H68O8/c1-10-12-21-38-43(8,47)23-22-36(34(11-2)48-38)49-39-26-37-41(52-42(39,6)7)33(46)27-44(9)40(50-37)25-30(5)35(51-44)20-16-17-28(3)29(4)24-32(45)31-18-14-13-15-19-31/h10,13-15,17-19,24,30,32-41,45-47H,1,11-12,16,20-23,25-27H2,2-9H3/b28-17+,29-24+
InChIKeyBWTSLHZGWIJGQQ-AUCMDUDOSA-N
MW725.02 g/mol
LogP8.09
Rot. Bonds12

About 5-(7-but-3-enyl-2-ethyl-6-hydroxy-6-methyloxepan-3-yl)oxy-13-[(3E,5E)-7-hydroxy-4,5-dimethyl-7-phenylhepta-3,5-dienyl]-6,6,11,14-tetramethyl-2,7,12-trioxatricyclo[9.4.0.03,8]pentadecan-9-ol

5-(7-but-3-enyl-2-ethyl-6-hydroxy-6-methyloxepan-3-yl)oxy-13-[(3E,5E)-7-hydroxy-4,5-dimethyl-7-phenylhepta-3,5-dienyl]-6,6,11,14-tetramethyl-2,7,12-trioxatricyclo[9.4.0.03,8]pentadecan-9-ol (PubChem CID 143020929) has the molecular formula C44H68O8 and a molecular weight of 725.02 g/mol. Its IUPAC name is 5-(7-but-3-enyl-2-ethyl-6-hydroxy-6-methyloxepan-3-yl)oxy-13-[(3E,5E)-7-hydroxy-4,5-dimethyl-7-phenylhepta-3,5-dienyl]-6,6,11,14-tetramethyl-2,7,12-trioxatricyclo[9.4.0.03,8]pentadecan-9-ol.

Molecular Properties

Compound Name5-(7-but-3-enyl-2-ethyl-6-hydroxy-6-methyloxepan-3-yl)oxy-13-[(3E,5E)-7-hydroxy-4,5-dimethyl-7-phenylhepta-3,5-dienyl]-6,6,11,14-tetramethyl-2,7,12-trioxatricyclo[9.4.0.03,8]pentadecan-9-ol
PubChem CID143020929
Molecular FormulaC44H68O8
Molecular Weight725.02 g/mol
Exact Mass724.49
IUPAC Name5-(7-but-3-enyl-2-ethyl-6-hydroxy-6-methyloxepan-3-yl)oxy-13-[(3E,5E)-7-hydroxy-4,5-dimethyl-7-phenylhepta-3,5-dienyl]-6,6,11,14-tetramethyl-2,7,12-trioxatricyclo[9.4.0.03,8]pentadecan-9-ol
SMILESC=CCCC1OC(CC)C(OC2CC3OC4CC(C)C(CC/C=C(C)/C(C)=C/C(O)c5ccccc5)OC4(C)CC(O)C3OC2(C)C)CCC1(C)O
InChIInChI=1S/C44H68O8/c1-10-12-21-38-43(8,47)23-22-36(34(11-2)48-38)49-39-26-37-41(52-42(39,6)7)33(46)27-44(9)40(50-37)25-30(5)35(51-44)20-16-17-28(3)29(4)24-32(45)31-18-14-13-15-19-31/h10,13-15,17-19,24,30,32-41,45-47H,1,11-12,16,20-23,25-27H2,2-9H3/b28-17+,29-24+
InChIKeyBWTSLHZGWIJGQQ-AUCMDUDOSA-N
XLogP8.09
TPSA106.84 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.02
LogP ≤ 58.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-(7-but-3-enyl-2-ethyl-6-hydroxy-6-methyloxepan-3-yl)oxy-13-[(3E,5E)-7-hydroxy-4,5-dimethyl-7-phenylhepta-3,5-dienyl]-6,6,11,14-tetramethyl-2,7,12-trioxatricyclo[9.4.0.03,8]pentadecan-9-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(7-but-3-enyl-2-ethyl-6-hydroxy-6-methyloxepan-3-yl)oxy-13-[(3E,5E)-7-hydroxy-4,5-dimethyl-7-phenylhepta-3,5-dienyl]-6,6,11,14-tetramethyl-2,7,12-trioxatricyclo[9.4.0.03,8]pentadecan-9-ol?
The IUPAC name of 5-(7-but-3-enyl-2-ethyl-6-hydroxy-6-methyloxepan-3-yl)oxy-13-[(3E,5E)-7-hydroxy-4,5-dimethyl-7-phenylhepta-3,5-dienyl]-6,6,11,14-tetramethyl-2,7,12-trioxatricyclo[9.4.0.03,8]pentadecan-9-ol (CID 143020929) is 5-(7-but-3-enyl-2-ethyl-6-hydroxy-6-methyloxepan-3-yl)oxy-13-[(3E,5E)-7-hydroxy-4,5-dimethyl-7-phenylhepta-3,5-dienyl]-6,6,11,14-tetramethyl-2,7,12-trioxatricyclo[9.4.0.03,8]pentadecan-9-ol.
What is the SMILES notation for 5-(7-but-3-enyl-2-ethyl-6-hydroxy-6-methyloxepan-3-yl)oxy-13-[(3E,5E)-7-hydroxy-4,5-dimethyl-7-phenylhepta-3,5-dienyl]-6,6,11,14-tetramethyl-2,7,12-trioxatricyclo[9.4.0.03,8]pentadecan-9-ol?
The canonical SMILES for 5-(7-but-3-enyl-2-ethyl-6-hydroxy-6-methyloxepan-3-yl)oxy-13-[(3E,5E)-7-hydroxy-4,5-dimethyl-7-phenylhepta-3,5-dienyl]-6,6,11,14-tetramethyl-2,7,12-trioxatricyclo[9.4.0.03,8]pentadecan-9-ol is C=CCCC1OC(CC)C(OC2CC3OC4CC(C)C(CC/C=C(C)/C(C)=C/C(O)c5ccccc5)OC4(C)CC(O)C3OC2(C)C)CCC1(C)O.
What is the InChIKey of 5-(7-but-3-enyl-2-ethyl-6-hydroxy-6-methyloxepan-3-yl)oxy-13-[(3E,5E)-7-hydroxy-4,5-dimethyl-7-phenylhepta-3,5-dienyl]-6,6,11,14-tetramethyl-2,7,12-trioxatricyclo[9.4.0.03,8]pentadecan-9-ol?
The InChIKey is BWTSLHZGWIJGQQ-AUCMDUDOSA-N. The full InChI is InChI=1S/C44H68O8/c1-10-12-21-38-43(8,47)23-22-36(34(11-2)48-38)49-39-26-37-41(52-42(39,6)7)33(46)27-44(9)40(50-37)25-30(5)35(51-44)20-16-17-28(3)29(4)24-32(45)31-18-14-13-15-19-31/h10,13-15,17-19,24,30,32-41,45-47H,1,11-12,16,20-23,25-27H2,2-9H3/b28-17+,29-24+.
What are the key properties of 5-(7-but-3-enyl-2-ethyl-6-hydroxy-6-methyloxepan-3-yl)oxy-13-[(3E,5E)-7-hydroxy-4,5-dimethyl-7-phenylhepta-3,5-dienyl]-6,6,11,14-tetramethyl-2,7,12-trioxatricyclo[9.4.0.03,8]pentadecan-9-ol?
5-(7-but-3-enyl-2-ethyl-6-hydroxy-6-methyloxepan-3-yl)oxy-13-[(3E,5E)-7-hydroxy-4,5-dimethyl-7-phenylhepta-3,5-dienyl]-6,6,11,14-tetramethyl-2,7,12-trioxatricyclo[9.4.0.03,8]pentadecan-9-ol has a molecular weight of 725.02 g/mol, XLogP of 8.09, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7-but-3-enyl-2-ethyl-6-hydroxy-6-methyloxepan-3-yl)oxy-13-[(3E,5E)-7-hydroxy-4,5-dimethyl-7-phenylhepta-3,5-dienyl]-6,6,11,14-tetramethyl-2,7,12-trioxatricyclo[9.4.0.03,8]pentadecan-9-ol is sourced from PubChem (CID 143020929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).