2-[(1S,2R,4S,6S,7R)-6-bromo-4-(1-bromopropyl)-3,8-dioxabicyclo[5.1.1]nonan-2-yl]acetaldehyde

C12H18Br2O3 — CID 163075396

IUPAC2-[(1S,2R,4S,6S,7R)-6-bromo-4-(1-bromopropyl)-3,8-dioxabicyclo[5.1.1]nonan-2-yl]acetaldehyde
SMILESCCC(Br)[C@@H]1C[C@H](Br)[C@H]2C[C@H](O2)[C@@H](CC=O)O1
InChIInChI=1S/C12H18Br2O3/c1-2-7(13)10-5-8(14)11-6-12(17-11)9(16-10)3-4-15/h4,7-12H,2-3,5-6H2,1H3/t7?,8-,9+,10-,11+,12-/m0/s1
InChIKeyBQABDHDTPBUHTH-WRULPPCCSA-N
MW370.08 g/mol
LogP2.83
Rot. Bonds4

About 2-[(1S,2R,4S,6S,7R)-6-bromo-4-(1-bromopropyl)-3,8-dioxabicyclo[5.1.1]nonan-2-yl]acetaldehyde

2-[(1S,2R,4S,6S,7R)-6-bromo-4-(1-bromopropyl)-3,8-dioxabicyclo[5.1.1]nonan-2-yl]acetaldehyde (PubChem CID 163075396) has the molecular formula C12H18Br2O3 and a molecular weight of 370.08 g/mol. Its IUPAC name is 2-[(1S,2R,4S,6S,7R)-6-bromo-4-(1-bromopropyl)-3,8-dioxabicyclo[5.1.1]nonan-2-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(1S,2R,4S,6S,7R)-6-bromo-4-(1-bromopropyl)-3,8-dioxabicyclo[5.1.1]nonan-2-yl]acetaldehyde
PubChem CID163075396
Molecular FormulaC12H18Br2O3
Molecular Weight370.08 g/mol
Exact Mass367.96
IUPAC Name2-[(1S,2R,4S,6S,7R)-6-bromo-4-(1-bromopropyl)-3,8-dioxabicyclo[5.1.1]nonan-2-yl]acetaldehyde
SMILESCCC(Br)[C@@H]1C[C@H](Br)[C@H]2C[C@H](O2)[C@@H](CC=O)O1
InChIInChI=1S/C12H18Br2O3/c1-2-7(13)10-5-8(14)11-6-12(17-11)9(16-10)3-4-15/h4,7-12H,2-3,5-6H2,1H3/t7?,8-,9+,10-,11+,12-/m0/s1
InChIKeyBQABDHDTPBUHTH-WRULPPCCSA-N
XLogP2.83
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.08
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,3R,5R,6R,8S)-5-bromo-3-[(1S)-1-bromopropyl]-8-[(Z)-pent-2-en-4-ynyl]-2,7-dioxabicyclo[4.2.1]nonane
CID 163013620
(1R,3R,5R,6R,8S)-5-bromo-3-[(1S)-1-bromopropyl]-8-pent-2-en-4-ynyl-2,7-dioxabicyclo[4.2.1]nonane
CID 163013626
(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
(1S,2S,4R,6S,7S)-7-bromo-4-(1-bromopropyl)-2-[(Z)-pent-2-en-4-ynyl]-3,9-dioxabicyclo[4.2.1]nonane
CID 102014197
(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
(2R,3aR,5S,7S,8R,9aR)-7-bromo-5-[(1S)-1-bromopropyl]-2-[(1R)-1-bromoprop-2-ynyl]-3,3a,5,6,7,8,9,9a-octahydro-2H-furo[3,2-b]oxocin-8-ol
CID 162852816
(2R,4S,5R,6aR,8S,9aR)-4-bromo-8-(3-bromopropa-1,2-dienyl)-2-(1-bromopropyl)-2,3,4,5,6,6a,7,8,9,9a-decahydrocyclopenta[b]oxocin-5-ol
CID 101380417
(2R)-2-[(1R)-1-bromopropyl]oxirane
CID 86648813
12-bromo-5-(3-bromopropa-1,2-dienyl)-9-ethyl-4,8,13-trioxatricyclo[8.2.1.03,7]tridecane
CID 74000128
(5S)-5-[(1S)-1-bromopropyl]oxolan-2-one
CID 134965228
2-[(2S,3R,4aR,6S,7R,8aR)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6-ethyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]acetaldehyde
CID 15605711
[(2R,4S,5S,7S,8S)-2-[(1R)-1-bromopropyl]-5,7-dichloro-8-[(Z)-pent-2-en-4-ynyl]oxocan-4-yl] acetate
CID 643642

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R,4S,6S,7R)-6-bromo-4-(1-bromopropyl)-3,8-dioxabicyclo[5.1.1]nonan-2-yl]acetaldehyde?
The IUPAC name of 2-[(1S,2R,4S,6S,7R)-6-bromo-4-(1-bromopropyl)-3,8-dioxabicyclo[5.1.1]nonan-2-yl]acetaldehyde (CID 163075396) is 2-[(1S,2R,4S,6S,7R)-6-bromo-4-(1-bromopropyl)-3,8-dioxabicyclo[5.1.1]nonan-2-yl]acetaldehyde.
What is the SMILES notation for 2-[(1S,2R,4S,6S,7R)-6-bromo-4-(1-bromopropyl)-3,8-dioxabicyclo[5.1.1]nonan-2-yl]acetaldehyde?
The canonical SMILES for 2-[(1S,2R,4S,6S,7R)-6-bromo-4-(1-bromopropyl)-3,8-dioxabicyclo[5.1.1]nonan-2-yl]acetaldehyde is CCC(Br)[C@@H]1C[C@H](Br)[C@H]2C[C@H](O2)[C@@H](CC=O)O1.
What is the InChIKey of 2-[(1S,2R,4S,6S,7R)-6-bromo-4-(1-bromopropyl)-3,8-dioxabicyclo[5.1.1]nonan-2-yl]acetaldehyde?
The InChIKey is BQABDHDTPBUHTH-WRULPPCCSA-N. The full InChI is InChI=1S/C12H18Br2O3/c1-2-7(13)10-5-8(14)11-6-12(17-11)9(16-10)3-4-15/h4,7-12H,2-3,5-6H2,1H3/t7?,8-,9+,10-,11+,12-/m0/s1.
What are the key properties of 2-[(1S,2R,4S,6S,7R)-6-bromo-4-(1-bromopropyl)-3,8-dioxabicyclo[5.1.1]nonan-2-yl]acetaldehyde?
2-[(1S,2R,4S,6S,7R)-6-bromo-4-(1-bromopropyl)-3,8-dioxabicyclo[5.1.1]nonan-2-yl]acetaldehyde has a molecular weight of 370.08 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2R,4S,6S,7R)-6-bromo-4-(1-bromopropyl)-3,8-dioxabicyclo[5.1.1]nonan-2-yl]acetaldehyde is sourced from PubChem (CID 163075396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).