trans-(1R,2R)-1-bromo-2-methoxycyclooctane

C9H17BrO — CID 12522561

IUPACtrans-(1R,2R)-1-bromo-2-methoxycyclooctane
SMILESCO[C@@H]1CCCCCC[C@H]1Br
InChIInChI=1S/C9H17BrO/c1-11-9-7-5-3-2-4-6-8(9)10/h8-9H,2-7H2,1H3/t8-,9-/m1/s1
InChIKeyQOMABDOWWJZKPN-RKDXNWHRSA-N
MW221.14 g/mol
LogP3.12
Rot. Bonds1

About trans-(1R,2R)-1-bromo-2-methoxycyclooctane

trans-(1R,2R)-1-bromo-2-methoxycyclooctane (PubChem CID 12522561) has the molecular formula C9H17BrO and a molecular weight of 221.14 g/mol. Its IUPAC name is trans-(1R,2R)-1-bromo-2-methoxycyclooctane.

Molecular Properties

Compound Nametrans-(1R,2R)-1-bromo-2-methoxycyclooctane
PubChem CID12522561
Molecular FormulaC9H17BrO
Molecular Weight221.14 g/mol
Exact Mass220.05
IUPAC Nametrans-(1R,2R)-1-bromo-2-methoxycyclooctane
SMILESCO[C@@H]1CCCCCC[C@H]1Br
InChIInChI=1S/C9H17BrO/c1-11-9-7-5-3-2-4-6-8(9)10/h8-9H,2-7H2,1H3/t8-,9-/m1/s1
InChIKeyQOMABDOWWJZKPN-RKDXNWHRSA-N
XLogP3.12
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.14
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(4R)-3-bromo-4-fluoro-7-methoxydecane
CID 139440435
cis-4-Bromo-2,6-dipropyltetrahydropyran
CID 13759081
2-Bromo-1-methoxyheptane
CID 62320387
1-Bromo-2-methoxyheptane
CID 86009707
(2R)-2-[(1R)-1-bromohexyl]oxolane
CID 101547636
(2S,6R)-4-bromo-2,6-dipropyloxane
CID 131844417
3-Bromo-2-methoxyoctane
CID 134992856
2-Bromo-3-methoxyoctane
CID 134992946
(2R)-2-[(1S)-1-bromohexyl]oxolane
CID 135075476
(2R,6S)-4-bromo-2,6-diethyloxane
CID 166449038
(2R,6S)-4-bromo-2,6-dipentyloxane
CID 166449050
(5R,6R)-6-bromodecan-5-olate
CID 179009982

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-1-bromo-2-methoxycyclooctane?
The IUPAC name of trans-(1R,2R)-1-bromo-2-methoxycyclooctane (CID 12522561) is trans-(1R,2R)-1-bromo-2-methoxycyclooctane.
What is the SMILES notation for trans-(1R,2R)-1-bromo-2-methoxycyclooctane?
The canonical SMILES for trans-(1R,2R)-1-bromo-2-methoxycyclooctane is CO[C@@H]1CCCCCC[C@H]1Br.
What is the InChIKey of trans-(1R,2R)-1-bromo-2-methoxycyclooctane?
The InChIKey is QOMABDOWWJZKPN-RKDXNWHRSA-N. The full InChI is InChI=1S/C9H17BrO/c1-11-9-7-5-3-2-4-6-8(9)10/h8-9H,2-7H2,1H3/t8-,9-/m1/s1.
What are the key properties of trans-(1R,2R)-1-bromo-2-methoxycyclooctane?
trans-(1R,2R)-1-bromo-2-methoxycyclooctane has a molecular weight of 221.14 g/mol, XLogP of 3.12, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-1-bromo-2-methoxycyclooctane is sourced from PubChem (CID 12522561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).