(1S,2S,4R,6S,7S)-7-bromo-4-(1-bromopropyl)-2-pent-2-en-4-ynyl-3,9-dioxabicyclo[4.2.1]nonane

C15H20Br2O2 — CID 22832510

IUPAC(1S,2S,4R,6S,7S)-7-bromo-4-(1-bromopropyl)-2-pent-2-en-4-ynyl-3,9-dioxabicyclo[4.2.1]nonane
SMILESC#CC=CC[C@@H]1O[C@@H](C(Br)CC)C[C@@H]2O[C@H]1C[C@@H]2Br
InChIInChI=1S/C15H20Br2O2/c1-3-5-6-7-12-15-8-11(17)14(19-15)9-13(18-12)10(16)4-2/h1,5-6,10-15H,4,7-9H2,2H3/t10?,11-,12-,13+,14-,15-/m0/s1
InChIKeyFVHHRUHDUJVLNL-RIWVYSGHSA-N
MW392.13 g/mol
LogP3.82
Rot. Bonds4

About (1S,2S,4R,6S,7S)-7-bromo-4-(1-bromopropyl)-2-pent-2-en-4-ynyl-3,9-dioxabicyclo[4.2.1]nonane

(1S,2S,4R,6S,7S)-7-bromo-4-(1-bromopropyl)-2-pent-2-en-4-ynyl-3,9-dioxabicyclo[4.2.1]nonane (PubChem CID 22832510) has the molecular formula C15H20Br2O2 and a molecular weight of 392.13 g/mol. Its IUPAC name is (1S,2S,4R,6S,7S)-7-bromo-4-(1-bromopropyl)-2-pent-2-en-4-ynyl-3,9-dioxabicyclo[4.2.1]nonane.

Molecular Properties

Compound Name(1S,2S,4R,6S,7S)-7-bromo-4-(1-bromopropyl)-2-pent-2-en-4-ynyl-3,9-dioxabicyclo[4.2.1]nonane
PubChem CID22832510
Molecular FormulaC15H20Br2O2
Molecular Weight392.13 g/mol
Exact Mass389.98
IUPAC Name(1S,2S,4R,6S,7S)-7-bromo-4-(1-bromopropyl)-2-pent-2-en-4-ynyl-3,9-dioxabicyclo[4.2.1]nonane
SMILESC#CC=CC[C@@H]1O[C@@H](C(Br)CC)C[C@@H]2O[C@H]1C[C@@H]2Br
InChIInChI=1S/C15H20Br2O2/c1-3-5-6-7-12-15-8-11(17)14(19-15)9-13(18-12)10(16)4-2/h1,5-6,10-15H,4,7-9H2,2H3/t10?,11-,12-,13+,14-,15-/m0/s1
InChIKeyFVHHRUHDUJVLNL-RIWVYSGHSA-N
XLogP3.82
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
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 (1S,2S,4R,6S,7S)-7-bromo-4-(1-bromopropyl)-2-pent-2-en-4-ynyl-3,9-dioxabicyclo[4.2.1]nonane?
The IUPAC name of (1S,2S,4R,6S,7S)-7-bromo-4-(1-bromopropyl)-2-pent-2-en-4-ynyl-3,9-dioxabicyclo[4.2.1]nonane (CID 22832510) is (1S,2S,4R,6S,7S)-7-bromo-4-(1-bromopropyl)-2-pent-2-en-4-ynyl-3,9-dioxabicyclo[4.2.1]nonane.
What is the SMILES notation for (1S,2S,4R,6S,7S)-7-bromo-4-(1-bromopropyl)-2-pent-2-en-4-ynyl-3,9-dioxabicyclo[4.2.1]nonane?
The canonical SMILES for (1S,2S,4R,6S,7S)-7-bromo-4-(1-bromopropyl)-2-pent-2-en-4-ynyl-3,9-dioxabicyclo[4.2.1]nonane is C#CC=CC[C@@H]1O[C@@H](C(Br)CC)C[C@@H]2O[C@H]1C[C@@H]2Br.
What is the InChIKey of (1S,2S,4R,6S,7S)-7-bromo-4-(1-bromopropyl)-2-pent-2-en-4-ynyl-3,9-dioxabicyclo[4.2.1]nonane?
The InChIKey is FVHHRUHDUJVLNL-RIWVYSGHSA-N. The full InChI is InChI=1S/C15H20Br2O2/c1-3-5-6-7-12-15-8-11(17)14(19-15)9-13(18-12)10(16)4-2/h1,5-6,10-15H,4,7-9H2,2H3/t10?,11-,12-,13+,14-,15-/m0/s1.
What are the key properties of (1S,2S,4R,6S,7S)-7-bromo-4-(1-bromopropyl)-2-pent-2-en-4-ynyl-3,9-dioxabicyclo[4.2.1]nonane?
(1S,2S,4R,6S,7S)-7-bromo-4-(1-bromopropyl)-2-pent-2-en-4-ynyl-3,9-dioxabicyclo[4.2.1]nonane has a molecular weight of 392.13 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R,6S,7S)-7-bromo-4-(1-bromopropyl)-2-pent-2-en-4-ynyl-3,9-dioxabicyclo[4.2.1]nonane is sourced from PubChem (CID 22832510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).