(4S,5R)-4-(2,2-dibromoethenyl)-2,2-dimethyl-5-[(2R)-3-methylbut-3-en-2-yl]-1,3-dioxolane

C12H18Br2O2 — CID 134888535

IUPAC(4S,5R)-4-(2,2-dibromoethenyl)-2,2-dimethyl-5-[(2R)-3-methylbut-3-en-2-yl]-1,3-dioxolane
SMILESC=C(C)[C@@H](C)[C@H]1OC(C)(C)O[C@H]1C=C(Br)Br
InChIInChI=1S/C12H18Br2O2/c1-7(2)8(3)11-9(6-10(13)14)15-12(4,5)16-11/h6,8-9,11H,1H2,2-5H3/t8-,9+,11-/m1/s1
InChIKeyOSJDQNJXERBESF-WCABBAIRSA-N
MW354.08 g/mol
LogP4.35
Rot. Bonds3

About (4S,5R)-4-(2,2-dibromoethenyl)-2,2-dimethyl-5-[(2R)-3-methylbut-3-en-2-yl]-1,3-dioxolane

(4S,5R)-4-(2,2-dibromoethenyl)-2,2-dimethyl-5-[(2R)-3-methylbut-3-en-2-yl]-1,3-dioxolane (PubChem CID 134888535) has the molecular formula C12H18Br2O2 and a molecular weight of 354.08 g/mol. Its IUPAC name is (4S,5R)-4-(2,2-dibromoethenyl)-2,2-dimethyl-5-[(2R)-3-methylbut-3-en-2-yl]-1,3-dioxolane.

Molecular Properties

Compound Name(4S,5R)-4-(2,2-dibromoethenyl)-2,2-dimethyl-5-[(2R)-3-methylbut-3-en-2-yl]-1,3-dioxolane
PubChem CID134888535
Molecular FormulaC12H18Br2O2
Molecular Weight354.08 g/mol
Exact Mass351.97
IUPAC Name(4S,5R)-4-(2,2-dibromoethenyl)-2,2-dimethyl-5-[(2R)-3-methylbut-3-en-2-yl]-1,3-dioxolane
SMILESC=C(C)[C@@H](C)[C@H]1OC(C)(C)O[C@H]1C=C(Br)Br
InChIInChI=1S/C12H18Br2O2/c1-7(2)8(3)11-9(6-10(13)14)15-12(4,5)16-11/h6,8-9,11H,1H2,2-5H3/t8-,9+,11-/m1/s1
InChIKeyOSJDQNJXERBESF-WCABBAIRSA-N
XLogP4.35
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.08
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4S)-4-[(2S)-4,4-dibromo-2-methylbut-3-enyl]-2,2-dimethyl-1,3-dioxolane
CID 101879462
4-Ethenyl-2,2-dimethyl-5-(2-methylpropyl)-1,3-dioxolane
CID 19005248
2-Methyl-2-(3-methylbutyl)-4-vinyl-[1,3]dioxolane
CID 19388286
(4S,5R)-2,2-Dimethyl-4-isobutyl-5-vinyl-1,3-dioxolane
CID 57017871
4-Ethenyl-2-methyl-2-(2-methylbutyl)-1,3-dioxolane
CID 67789088
2-Ethyl-2-(2-methylbutyl)-4-vinyl-[1,3]dioxolane
CID 71471492
4-Butan-2-yl-5-ethenyl-1,3-dioxolane;ethene
CID 143329167
(5R)-5-(2,2-dibromoethenyl)-2,2-dimethyl-4,4-bis(prop-2-enyl)-1,3-dioxolane
CID 10618876
4-(2,2-Dibromocyclopropyl)-5-ethenyl-2,2-dimethyl-1,3-dioxolane
CID 10639784
2-[(2S)-5,5-dibromopent-4-en-2-yl]-2-ethyl-1,3-dioxolane
CID 10969500
(4R,5R)-4-[(2E,5R)-7,7-dibromo-5-methylhepta-2,6-dien-2-yl]-2,2,5-trimethyl-1,3-dioxolane
CID 11003452
(4S,5S)-2,2-dimethyl-4-propan-2-yl-5-prop-1-en-2-yl-1,3-dioxolane
CID 14489249

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-(2,2-dibromoethenyl)-2,2-dimethyl-5-[(2R)-3-methylbut-3-en-2-yl]-1,3-dioxolane?
The IUPAC name of (4S,5R)-4-(2,2-dibromoethenyl)-2,2-dimethyl-5-[(2R)-3-methylbut-3-en-2-yl]-1,3-dioxolane (CID 134888535) is (4S,5R)-4-(2,2-dibromoethenyl)-2,2-dimethyl-5-[(2R)-3-methylbut-3-en-2-yl]-1,3-dioxolane.
What is the SMILES notation for (4S,5R)-4-(2,2-dibromoethenyl)-2,2-dimethyl-5-[(2R)-3-methylbut-3-en-2-yl]-1,3-dioxolane?
The canonical SMILES for (4S,5R)-4-(2,2-dibromoethenyl)-2,2-dimethyl-5-[(2R)-3-methylbut-3-en-2-yl]-1,3-dioxolane is C=C(C)[C@@H](C)[C@H]1OC(C)(C)O[C@H]1C=C(Br)Br.
What is the InChIKey of (4S,5R)-4-(2,2-dibromoethenyl)-2,2-dimethyl-5-[(2R)-3-methylbut-3-en-2-yl]-1,3-dioxolane?
The InChIKey is OSJDQNJXERBESF-WCABBAIRSA-N. The full InChI is InChI=1S/C12H18Br2O2/c1-7(2)8(3)11-9(6-10(13)14)15-12(4,5)16-11/h6,8-9,11H,1H2,2-5H3/t8-,9+,11-/m1/s1.
What are the key properties of (4S,5R)-4-(2,2-dibromoethenyl)-2,2-dimethyl-5-[(2R)-3-methylbut-3-en-2-yl]-1,3-dioxolane?
(4S,5R)-4-(2,2-dibromoethenyl)-2,2-dimethyl-5-[(2R)-3-methylbut-3-en-2-yl]-1,3-dioxolane has a molecular weight of 354.08 g/mol, XLogP of 4.35, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-(2,2-dibromoethenyl)-2,2-dimethyl-5-[(2R)-3-methylbut-3-en-2-yl]-1,3-dioxolane is sourced from PubChem (CID 134888535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).