(4R,5R)-4-[(2E,5R)-7,7-dibromo-5-methylhepta-2,6-dien-2-yl]-2,2,5-trimethyl-1,3-dioxolane

C14H22Br2O2 — CID 11003452

IUPAC(4R,5R)-4-[(2E,5R)-7,7-dibromo-5-methylhepta-2,6-dien-2-yl]-2,2,5-trimethyl-1,3-dioxolane
SMILESC/C(=C\C[C@@H](C)C=C(Br)Br)[C@H]1OC(C)(C)O[C@@H]1C
InChIInChI=1S/C14H22Br2O2/c1-9(8-12(15)16)6-7-10(2)13-11(3)17-14(4,5)18-13/h7-9,11,13H,6H2,1-5H3/b10-7+/t9-,11-,13-/m1/s1
InChIKeyGCPWQONTBZQLPK-NXFAFEFLSA-N
MW382.14 g/mol
LogP5.13
Rot. Bonds4

About (4R,5R)-4-[(2E,5R)-7,7-dibromo-5-methylhepta-2,6-dien-2-yl]-2,2,5-trimethyl-1,3-dioxolane

(4R,5R)-4-[(2E,5R)-7,7-dibromo-5-methylhepta-2,6-dien-2-yl]-2,2,5-trimethyl-1,3-dioxolane (PubChem CID 11003452) has the molecular formula C14H22Br2O2 and a molecular weight of 382.14 g/mol. Its IUPAC name is (4R,5R)-4-[(2E,5R)-7,7-dibromo-5-methylhepta-2,6-dien-2-yl]-2,2,5-trimethyl-1,3-dioxolane.

Molecular Properties

Compound Name(4R,5R)-4-[(2E,5R)-7,7-dibromo-5-methylhepta-2,6-dien-2-yl]-2,2,5-trimethyl-1,3-dioxolane
PubChem CID11003452
Molecular FormulaC14H22Br2O2
Molecular Weight382.14 g/mol
Exact Mass380.00
IUPAC Name(4R,5R)-4-[(2E,5R)-7,7-dibromo-5-methylhepta-2,6-dien-2-yl]-2,2,5-trimethyl-1,3-dioxolane
SMILESC/C(=C\C[C@@H](C)C=C(Br)Br)[C@H]1OC(C)(C)O[C@@H]1C
InChIInChI=1S/C14H22Br2O2/c1-9(8-12(15)16)6-7-10(2)13-11(3)17-14(4,5)18-13/h7-9,11,13H,6H2,1-5H3/b10-7+/t9-,11-,13-/m1/s1
InChIKeyGCPWQONTBZQLPK-NXFAFEFLSA-N
XLogP5.13
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.14
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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)-7,7-dibromo-5-methylhepta-2,6-dien-2-yl]-2,2,5-trimethyl-1,3-dioxolane?
The IUPAC name of (4R,5R)-4-[(2E,5R)-7,7-dibromo-5-methylhepta-2,6-dien-2-yl]-2,2,5-trimethyl-1,3-dioxolane (CID 11003452) is (4R,5R)-4-[(2E,5R)-7,7-dibromo-5-methylhepta-2,6-dien-2-yl]-2,2,5-trimethyl-1,3-dioxolane.
What is the SMILES notation for (4R,5R)-4-[(2E,5R)-7,7-dibromo-5-methylhepta-2,6-dien-2-yl]-2,2,5-trimethyl-1,3-dioxolane?
The canonical SMILES for (4R,5R)-4-[(2E,5R)-7,7-dibromo-5-methylhepta-2,6-dien-2-yl]-2,2,5-trimethyl-1,3-dioxolane is C/C(=C\C[C@@H](C)C=C(Br)Br)[C@H]1OC(C)(C)O[C@@H]1C.
What is the InChIKey of (4R,5R)-4-[(2E,5R)-7,7-dibromo-5-methylhepta-2,6-dien-2-yl]-2,2,5-trimethyl-1,3-dioxolane?
The InChIKey is GCPWQONTBZQLPK-NXFAFEFLSA-N. The full InChI is InChI=1S/C14H22Br2O2/c1-9(8-12(15)16)6-7-10(2)13-11(3)17-14(4,5)18-13/h7-9,11,13H,6H2,1-5H3/b10-7+/t9-,11-,13-/m1/s1.
What are the key properties of (4R,5R)-4-[(2E,5R)-7,7-dibromo-5-methylhepta-2,6-dien-2-yl]-2,2,5-trimethyl-1,3-dioxolane?
(4R,5R)-4-[(2E,5R)-7,7-dibromo-5-methylhepta-2,6-dien-2-yl]-2,2,5-trimethyl-1,3-dioxolane has a molecular weight of 382.14 g/mol, XLogP of 5.13, 4 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)-7,7-dibromo-5-methylhepta-2,6-dien-2-yl]-2,2,5-trimethyl-1,3-dioxolane is sourced from PubChem (CID 11003452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).