(1R)-1-[(2R,7S)-7-[(1R)-1-bromopropyl]-2,3,6,7-tetrahydrooxepin-2-yl]propane-1,3-diol

C12H21BrO3 — CID 71514407

IUPAC(1R)-1-[(2R,7S)-7-[(1R)-1-bromopropyl]-2,3,6,7-tetrahydrooxepin-2-yl]propane-1,3-diol
SMILESCC[C@@H](Br)[C@@H]1CC=CC[C@H]([C@H](O)CCO)O1
InChIInChI=1S/C12H21BrO3/c1-2-9(13)11-5-3-4-6-12(16-11)10(15)7-8-14/h3-4,9-12,14-15H,2,5-8H2,1H3/t9-,10-,11+,12-/m1/s1
InChIKeyHUUQNJMLPVPVOU-WISYIIOYSA-N
MW293.20 g/mol
LogP2.01
Rot. Bonds5

About (1R)-1-[(2R,7S)-7-[(1R)-1-bromopropyl]-2,3,6,7-tetrahydrooxepin-2-yl]propane-1,3-diol

(1R)-1-[(2R,7S)-7-[(1R)-1-bromopropyl]-2,3,6,7-tetrahydrooxepin-2-yl]propane-1,3-diol (PubChem CID 71514407) has the molecular formula C12H21BrO3 and a molecular weight of 293.20 g/mol. Its IUPAC name is (1R)-1-[(2R,7S)-7-[(1R)-1-bromopropyl]-2,3,6,7-tetrahydrooxepin-2-yl]propane-1,3-diol.

Molecular Properties

Compound Name(1R)-1-[(2R,7S)-7-[(1R)-1-bromopropyl]-2,3,6,7-tetrahydrooxepin-2-yl]propane-1,3-diol
PubChem CID71514407
Molecular FormulaC12H21BrO3
Molecular Weight293.20 g/mol
Exact Mass292.07
IUPAC Name(1R)-1-[(2R,7S)-7-[(1R)-1-bromopropyl]-2,3,6,7-tetrahydrooxepin-2-yl]propane-1,3-diol
SMILESCC[C@@H](Br)[C@@H]1CC=CC[C@H]([C@H](O)CCO)O1
InChIInChI=1S/C12H21BrO3/c1-2-9(13)11-5-3-4-6-12(16-11)10(15)7-8-14/h3-4,9-12,14-15H,2,5-8H2,1H3/t9-,10-,11+,12-/m1/s1
InChIKeyHUUQNJMLPVPVOU-WISYIIOYSA-N
XLogP2.01
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.20
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-[(2S,3aS,5R,7Z,9aS)-5-[(1S)-1-bromopropyl]-3,3a,5,6,9,9a-hexahydro-2H-furo[3,2-b]oxocin-2-yl]-3-trimethylsilylprop-2-yn-1-ol
CID 71507486
(4S)-4-[(2R,7S)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxypropyl]-2,3,6,7-tetrahydrooxepin-2-yl]-4-hydroxybutanenitrile
CID 138984374
(2R)-2-[(1R)-1-bromopropyl]oxirane
CID 86648813
(2S,4S,5R,8S)-8-[(1R)-1-bromopropyl]-2-methyloxocane-4,5-diol
CID 90362238
1-(3-methyloxiran-2-yl)propane-1,3-diol
CID 18506415
(1R)-1-[(2S,5R)-5-[(1S)-1-hydroxypentyl]oxolan-2-yl]pentan-1-ol
CID 101238341
(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propane-1,3-diol
CID 67908646
1-(oxolan-2-yl)propane-1,3-diol
CID 119055061
(1S,4S)-1,4-bis[(2S,5R)-5-[(1S)-1,2-dihydroxyethyl]oxolan-2-yl]butane-1,4-diol
CID 25228527
(3S,5R)-5-[(1R)-1,3-dihydroxypropyl]-3-methyloxolan-2-one
CID 130918436
1-(oxan-2-yl)propane-1,3-diol
CID 57060644
4-(1-bromopropyl)oxetan-2-one
CID 14765475

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(2R,7S)-7-[(1R)-1-bromopropyl]-2,3,6,7-tetrahydrooxepin-2-yl]propane-1,3-diol?
The IUPAC name of (1R)-1-[(2R,7S)-7-[(1R)-1-bromopropyl]-2,3,6,7-tetrahydrooxepin-2-yl]propane-1,3-diol (CID 71514407) is (1R)-1-[(2R,7S)-7-[(1R)-1-bromopropyl]-2,3,6,7-tetrahydrooxepin-2-yl]propane-1,3-diol.
What is the SMILES notation for (1R)-1-[(2R,7S)-7-[(1R)-1-bromopropyl]-2,3,6,7-tetrahydrooxepin-2-yl]propane-1,3-diol?
The canonical SMILES for (1R)-1-[(2R,7S)-7-[(1R)-1-bromopropyl]-2,3,6,7-tetrahydrooxepin-2-yl]propane-1,3-diol is CC[C@@H](Br)[C@@H]1CC=CC[C@H]([C@H](O)CCO)O1.
What is the InChIKey of (1R)-1-[(2R,7S)-7-[(1R)-1-bromopropyl]-2,3,6,7-tetrahydrooxepin-2-yl]propane-1,3-diol?
The InChIKey is HUUQNJMLPVPVOU-WISYIIOYSA-N. The full InChI is InChI=1S/C12H21BrO3/c1-2-9(13)11-5-3-4-6-12(16-11)10(15)7-8-14/h3-4,9-12,14-15H,2,5-8H2,1H3/t9-,10-,11+,12-/m1/s1.
What are the key properties of (1R)-1-[(2R,7S)-7-[(1R)-1-bromopropyl]-2,3,6,7-tetrahydrooxepin-2-yl]propane-1,3-diol?
(1R)-1-[(2R,7S)-7-[(1R)-1-bromopropyl]-2,3,6,7-tetrahydrooxepin-2-yl]propane-1,3-diol has a molecular weight of 293.20 g/mol, XLogP of 2.01, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(2R,7S)-7-[(1R)-1-bromopropyl]-2,3,6,7-tetrahydrooxepin-2-yl]propane-1,3-diol is sourced from PubChem (CID 71514407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).