[(3R,4E,6E,8E)-10-[(4S,5S,6R)-6-[(Z)-4-iodobut-2-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-3-methoxydeca-4,6,8-trienyl] 2,2-dimethylpropanoate

C27H43IO5 — CID 102156928

IUPAC[(3R,4E,6E,8E)-10-[(4S,5S,6R)-6-[(Z)-4-iodobut-2-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-3-methoxydeca-4,6,8-trienyl] 2,2-dimethylpropanoate
SMILESCO[C@@H](/C=C/C=C/C=C/C[C@@H]1OC(C)(C)O[C@@H](/C(C)=C\CI)[C@H]1C)CCOC(=O)C(C)(C)C
InChIInChI=1S/C27H43IO5/c1-20(16-18-28)24-21(2)23(32-27(6,7)33-24)15-13-11-9-10-12-14-22(30-8)17-19-31-25(29)26(3,4)5/h9-14,16,21-24H,15,17-19H2,1-8H3/b10-9+,13-11+,14-12+,20-16-/t21-,22-,23-,24-/m0/s1
InChIKeyWNOIYDNXJWDCKQ-UVEPUNFOSA-N
MW574.54 g/mol
LogP6.58
Rot. Bonds11

About [(3R,4E,6E,8E)-10-[(4S,5S,6R)-6-[(Z)-4-iodobut-2-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-3-methoxydeca-4,6,8-trienyl] 2,2-dimethylpropanoate

[(3R,4E,6E,8E)-10-[(4S,5S,6R)-6-[(Z)-4-iodobut-2-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-3-methoxydeca-4,6,8-trienyl] 2,2-dimethylpropanoate (PubChem CID 102156928) has the molecular formula C27H43IO5 and a molecular weight of 574.54 g/mol. Its IUPAC name is [(3R,4E,6E,8E)-10-[(4S,5S,6R)-6-[(Z)-4-iodobut-2-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-3-methoxydeca-4,6,8-trienyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(3R,4E,6E,8E)-10-[(4S,5S,6R)-6-[(Z)-4-iodobut-2-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-3-methoxydeca-4,6,8-trienyl] 2,2-dimethylpropanoate
PubChem CID102156928
Molecular FormulaC27H43IO5
Molecular Weight574.54 g/mol
Exact Mass574.22
IUPAC Name[(3R,4E,6E,8E)-10-[(4S,5S,6R)-6-[(Z)-4-iodobut-2-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-3-methoxydeca-4,6,8-trienyl] 2,2-dimethylpropanoate
SMILESCO[C@@H](/C=C/C=C/C=C/C[C@@H]1OC(C)(C)O[C@@H](/C(C)=C\CI)[C@H]1C)CCOC(=O)C(C)(C)C
InChIInChI=1S/C27H43IO5/c1-20(16-18-28)24-21(2)23(32-27(6,7)33-24)15-13-11-9-10-12-14-22(30-8)17-19-31-25(29)26(3,4)5/h9-14,16,21-24H,15,17-19H2,1-8H3/b10-9+,13-11+,14-12+,20-16-/t21-,22-,23-,24-/m0/s1
InChIKeyWNOIYDNXJWDCKQ-UVEPUNFOSA-N
XLogP6.58
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.54
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(3R,4E,6E,8E)-10-[(4S,5S,6R)-6-[(Z)-4-iodobut-2-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-3-methoxydeca-4,6,8-trienyl] 2,2-dimethylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,4E,6E,8E)-10-[(4S,5S,6R)-6-[(Z)-4-iodobut-2-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-3-methoxydeca-4,6,8-trienyl] 2,2-dimethylpropanoate?
The IUPAC name of [(3R,4E,6E,8E)-10-[(4S,5S,6R)-6-[(Z)-4-iodobut-2-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-3-methoxydeca-4,6,8-trienyl] 2,2-dimethylpropanoate (CID 102156928) is [(3R,4E,6E,8E)-10-[(4S,5S,6R)-6-[(Z)-4-iodobut-2-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-3-methoxydeca-4,6,8-trienyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(3R,4E,6E,8E)-10-[(4S,5S,6R)-6-[(Z)-4-iodobut-2-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-3-methoxydeca-4,6,8-trienyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(3R,4E,6E,8E)-10-[(4S,5S,6R)-6-[(Z)-4-iodobut-2-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-3-methoxydeca-4,6,8-trienyl] 2,2-dimethylpropanoate is CO[C@@H](/C=C/C=C/C=C/C[C@@H]1OC(C)(C)O[C@@H](/C(C)=C\CI)[C@H]1C)CCOC(=O)C(C)(C)C.
What is the InChIKey of [(3R,4E,6E,8E)-10-[(4S,5S,6R)-6-[(Z)-4-iodobut-2-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-3-methoxydeca-4,6,8-trienyl] 2,2-dimethylpropanoate?
The InChIKey is WNOIYDNXJWDCKQ-UVEPUNFOSA-N. The full InChI is InChI=1S/C27H43IO5/c1-20(16-18-28)24-21(2)23(32-27(6,7)33-24)15-13-11-9-10-12-14-22(30-8)17-19-31-25(29)26(3,4)5/h9-14,16,21-24H,15,17-19H2,1-8H3/b10-9+,13-11+,14-12+,20-16-/t21-,22-,23-,24-/m0/s1.
What are the key properties of [(3R,4E,6E,8E)-10-[(4S,5S,6R)-6-[(Z)-4-iodobut-2-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-3-methoxydeca-4,6,8-trienyl] 2,2-dimethylpropanoate?
[(3R,4E,6E,8E)-10-[(4S,5S,6R)-6-[(Z)-4-iodobut-2-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-3-methoxydeca-4,6,8-trienyl] 2,2-dimethylpropanoate has a molecular weight of 574.54 g/mol, XLogP of 6.58, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4E,6E,8E)-10-[(4S,5S,6R)-6-[(Z)-4-iodobut-2-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-3-methoxydeca-4,6,8-trienyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 102156928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).