(4R,5R)-4-[(2E,5R,6E)-8-bromo-7-iodo-5-methylocta-2,6-dien-2-yl]-2,2,5-trimethyl-1,3-dioxolane

C15H24BrIO2 — CID 10972278

IUPAC(4R,5R)-4-[(2E,5R,6E)-8-bromo-7-iodo-5-methylocta-2,6-dien-2-yl]-2,2,5-trimethyl-1,3-dioxolane
SMILESC/C(=C\C[C@@H](C)/C=C(/I)CBr)[C@H]1OC(C)(C)O[C@@H]1C
InChIInChI=1S/C15H24BrIO2/c1-10(8-13(17)9-16)6-7-11(2)14-12(3)18-15(4,5)19-14/h7-8,10,12,14H,6,9H2,1-5H3/b11-7+,13-8+/t10-,12-,14-/m1/s1
InChIKeyNMEOQNRJDWXMSJ-LLMUBKFISA-N
MW443.16 g/mol
LogP5.21
Rot. Bonds5

About (4R,5R)-4-[(2E,5R,6E)-8-bromo-7-iodo-5-methylocta-2,6-dien-2-yl]-2,2,5-trimethyl-1,3-dioxolane

(4R,5R)-4-[(2E,5R,6E)-8-bromo-7-iodo-5-methylocta-2,6-dien-2-yl]-2,2,5-trimethyl-1,3-dioxolane (PubChem CID 10972278) has the molecular formula C15H24BrIO2 and a molecular weight of 443.16 g/mol. Its IUPAC name is (4R,5R)-4-[(2E,5R,6E)-8-bromo-7-iodo-5-methylocta-2,6-dien-2-yl]-2,2,5-trimethyl-1,3-dioxolane.

Molecular Properties

Compound Name(4R,5R)-4-[(2E,5R,6E)-8-bromo-7-iodo-5-methylocta-2,6-dien-2-yl]-2,2,5-trimethyl-1,3-dioxolane
PubChem CID10972278
Molecular FormulaC15H24BrIO2
Molecular Weight443.16 g/mol
Exact Mass442.00
IUPAC Name(4R,5R)-4-[(2E,5R,6E)-8-bromo-7-iodo-5-methylocta-2,6-dien-2-yl]-2,2,5-trimethyl-1,3-dioxolane
SMILESC/C(=C\C[C@@H](C)/C=C(/I)CBr)[C@H]1OC(C)(C)O[C@@H]1C
InChIInChI=1S/C15H24BrIO2/c1-10(8-13(17)9-16)6-7-11(2)14-12(3)18-15(4,5)19-14/h7-8,10,12,14H,6,9H2,1-5H3/b11-7+,13-8+/t10-,12-,14-/m1/s1
InChIKeyNMEOQNRJDWXMSJ-LLMUBKFISA-N
XLogP5.21
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.16
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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'}

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Frequently Asked Questions

What is the IUPAC name of (4R,5R)-4-[(2E,5R,6E)-8-bromo-7-iodo-5-methylocta-2,6-dien-2-yl]-2,2,5-trimethyl-1,3-dioxolane?
The IUPAC name of (4R,5R)-4-[(2E,5R,6E)-8-bromo-7-iodo-5-methylocta-2,6-dien-2-yl]-2,2,5-trimethyl-1,3-dioxolane (CID 10972278) is (4R,5R)-4-[(2E,5R,6E)-8-bromo-7-iodo-5-methylocta-2,6-dien-2-yl]-2,2,5-trimethyl-1,3-dioxolane.
What is the SMILES notation for (4R,5R)-4-[(2E,5R,6E)-8-bromo-7-iodo-5-methylocta-2,6-dien-2-yl]-2,2,5-trimethyl-1,3-dioxolane?
The canonical SMILES for (4R,5R)-4-[(2E,5R,6E)-8-bromo-7-iodo-5-methylocta-2,6-dien-2-yl]-2,2,5-trimethyl-1,3-dioxolane is C/C(=C\C[C@@H](C)/C=C(/I)CBr)[C@H]1OC(C)(C)O[C@@H]1C.
What is the InChIKey of (4R,5R)-4-[(2E,5R,6E)-8-bromo-7-iodo-5-methylocta-2,6-dien-2-yl]-2,2,5-trimethyl-1,3-dioxolane?
The InChIKey is NMEOQNRJDWXMSJ-LLMUBKFISA-N. The full InChI is InChI=1S/C15H24BrIO2/c1-10(8-13(17)9-16)6-7-11(2)14-12(3)18-15(4,5)19-14/h7-8,10,12,14H,6,9H2,1-5H3/b11-7+,13-8+/t10-,12-,14-/m1/s1.
What are the key properties of (4R,5R)-4-[(2E,5R,6E)-8-bromo-7-iodo-5-methylocta-2,6-dien-2-yl]-2,2,5-trimethyl-1,3-dioxolane?
(4R,5R)-4-[(2E,5R,6E)-8-bromo-7-iodo-5-methylocta-2,6-dien-2-yl]-2,2,5-trimethyl-1,3-dioxolane has a molecular weight of 443.16 g/mol, XLogP of 5.21, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-4-[(2E,5R,6E)-8-bromo-7-iodo-5-methylocta-2,6-dien-2-yl]-2,2,5-trimethyl-1,3-dioxolane is sourced from PubChem (CID 10972278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).