(3R,4S,6S,10S)-4,10-dibromo-3-ethyl-8-[(E)-pent-2-en-4-ynyl]-2,7-dioxabicyclo[4.2.2]decane

C15H20Br2O2 — CID 25077160

IUPAC(3R,4S,6S,10S)-4,10-dibromo-3-ethyl-8-[(E)-pent-2-en-4-ynyl]-2,7-dioxabicyclo[4.2.2]decane
SMILESC#C/C=C/CC1O[C@H]2C[C@H](Br)[C@@H](CC)OC1C[C@@H]2Br
InChIInChI=1S/C15H20Br2O2/c1-3-5-6-7-13-15-9-11(17)14(19-13)8-10(16)12(4-2)18-15/h1,5-6,10-15H,4,7-9H2,2H3/b6-5+/t10-,11-,12+,13?,14-,15?/m0/s1
InChIKeyINTLAWPKZQSZHS-PLZLBBNNSA-N
MW392.13 g/mol
LogP3.82
Rot. Bonds3

About (3R,4S,6S,10S)-4,10-dibromo-3-ethyl-8-[(E)-pent-2-en-4-ynyl]-2,7-dioxabicyclo[4.2.2]decane

(3R,4S,6S,10S)-4,10-dibromo-3-ethyl-8-[(E)-pent-2-en-4-ynyl]-2,7-dioxabicyclo[4.2.2]decane (PubChem CID 25077160) has the molecular formula C15H20Br2O2 and a molecular weight of 392.13 g/mol. Its IUPAC name is (3R,4S,6S,10S)-4,10-dibromo-3-ethyl-8-[(E)-pent-2-en-4-ynyl]-2,7-dioxabicyclo[4.2.2]decane.

Molecular Properties

Compound Name(3R,4S,6S,10S)-4,10-dibromo-3-ethyl-8-[(E)-pent-2-en-4-ynyl]-2,7-dioxabicyclo[4.2.2]decane
PubChem CID25077160
Molecular FormulaC15H20Br2O2
Molecular Weight392.13 g/mol
Exact Mass389.98
IUPAC Name(3R,4S,6S,10S)-4,10-dibromo-3-ethyl-8-[(E)-pent-2-en-4-ynyl]-2,7-dioxabicyclo[4.2.2]decane
SMILESC#C/C=C/CC1O[C@H]2C[C@H](Br)[C@@H](CC)OC1C[C@@H]2Br
InChIInChI=1S/C15H20Br2O2/c1-3-5-6-7-13-15-9-11(17)14(19-13)8-10(16)12(4-2)18-15/h1,5-6,10-15H,4,7-9H2,2H3/b6-5+/t10-,11-,12+,13?,14-,15?/m0/s1
InChIKeyINTLAWPKZQSZHS-PLZLBBNNSA-N
XLogP3.82
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.13
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,6S,10S)-4,10-dibromo-3-ethyl-8-[(E)-pent-2-en-4-ynyl]-2,7-dioxabicyclo[4.2.2]decane?
The IUPAC name of (3R,4S,6S,10S)-4,10-dibromo-3-ethyl-8-[(E)-pent-2-en-4-ynyl]-2,7-dioxabicyclo[4.2.2]decane (CID 25077160) is (3R,4S,6S,10S)-4,10-dibromo-3-ethyl-8-[(E)-pent-2-en-4-ynyl]-2,7-dioxabicyclo[4.2.2]decane.
What is the SMILES notation for (3R,4S,6S,10S)-4,10-dibromo-3-ethyl-8-[(E)-pent-2-en-4-ynyl]-2,7-dioxabicyclo[4.2.2]decane?
The canonical SMILES for (3R,4S,6S,10S)-4,10-dibromo-3-ethyl-8-[(E)-pent-2-en-4-ynyl]-2,7-dioxabicyclo[4.2.2]decane is C#C/C=C/CC1O[C@H]2C[C@H](Br)[C@@H](CC)OC1C[C@@H]2Br.
What is the InChIKey of (3R,4S,6S,10S)-4,10-dibromo-3-ethyl-8-[(E)-pent-2-en-4-ynyl]-2,7-dioxabicyclo[4.2.2]decane?
The InChIKey is INTLAWPKZQSZHS-PLZLBBNNSA-N. The full InChI is InChI=1S/C15H20Br2O2/c1-3-5-6-7-13-15-9-11(17)14(19-13)8-10(16)12(4-2)18-15/h1,5-6,10-15H,4,7-9H2,2H3/b6-5+/t10-,11-,12+,13?,14-,15?/m0/s1.
What are the key properties of (3R,4S,6S,10S)-4,10-dibromo-3-ethyl-8-[(E)-pent-2-en-4-ynyl]-2,7-dioxabicyclo[4.2.2]decane?
(3R,4S,6S,10S)-4,10-dibromo-3-ethyl-8-[(E)-pent-2-en-4-ynyl]-2,7-dioxabicyclo[4.2.2]decane has a molecular weight of 392.13 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,6S,10S)-4,10-dibromo-3-ethyl-8-[(E)-pent-2-en-4-ynyl]-2,7-dioxabicyclo[4.2.2]decane is sourced from PubChem (CID 25077160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).