(2S,4S,5R,8S)-8-[(1R)-1-bromopropyl]-2-methyloxocane-4,5-diol

C11H21BrO3 — CID 90362238

IUPAC(2S,4S,5R,8S)-8-[(1R)-1-bromopropyl]-2-methyloxocane-4,5-diol
SMILESCC[C@@H](Br)[C@@H]1CC[C@@H](O)[C@@H](O)C[C@H](C)O1
InChIInChI=1S/C11H21BrO3/c1-3-8(12)11-5-4-9(13)10(14)6-7(2)15-11/h7-11,13-14H,3-6H2,1-2H3/t7-,8+,9+,10-,11-/m0/s1
InChIKeyDHWQNCRQGKXVED-GEVSDDDWSA-N
MW281.19 g/mol
LogP1.84
Rot. Bonds2

About (2S,4S,5R,8S)-8-[(1R)-1-bromopropyl]-2-methyloxocane-4,5-diol

(2S,4S,5R,8S)-8-[(1R)-1-bromopropyl]-2-methyloxocane-4,5-diol (PubChem CID 90362238) has the molecular formula C11H21BrO3 and a molecular weight of 281.19 g/mol. Its IUPAC name is (2S,4S,5R,8S)-8-[(1R)-1-bromopropyl]-2-methyloxocane-4,5-diol.

Molecular Properties

Compound Name(2S,4S,5R,8S)-8-[(1R)-1-bromopropyl]-2-methyloxocane-4,5-diol
PubChem CID90362238
Molecular FormulaC11H21BrO3
Molecular Weight281.19 g/mol
Exact Mass280.07
IUPAC Name(2S,4S,5R,8S)-8-[(1R)-1-bromopropyl]-2-methyloxocane-4,5-diol
SMILESCC[C@@H](Br)[C@@H]1CC[C@@H](O)[C@@H](O)C[C@H](C)O1
InChIInChI=1S/C11H21BrO3/c1-3-8(12)11-5-4-9(13)10(14)6-7(2)15-11/h7-11,13-14H,3-6H2,1-2H3/t7-,8+,9+,10-,11-/m0/s1
InChIKeyDHWQNCRQGKXVED-GEVSDDDWSA-N
XLogP1.84
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.19
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R,8S)-8-[(1R)-1-bromopropyl]-2-methyloxocane-4,5-diol?
The IUPAC name of (2S,4S,5R,8S)-8-[(1R)-1-bromopropyl]-2-methyloxocane-4,5-diol (CID 90362238) is (2S,4S,5R,8S)-8-[(1R)-1-bromopropyl]-2-methyloxocane-4,5-diol.
What is the SMILES notation for (2S,4S,5R,8S)-8-[(1R)-1-bromopropyl]-2-methyloxocane-4,5-diol?
The canonical SMILES for (2S,4S,5R,8S)-8-[(1R)-1-bromopropyl]-2-methyloxocane-4,5-diol is CC[C@@H](Br)[C@@H]1CC[C@@H](O)[C@@H](O)C[C@H](C)O1.
What is the InChIKey of (2S,4S,5R,8S)-8-[(1R)-1-bromopropyl]-2-methyloxocane-4,5-diol?
The InChIKey is DHWQNCRQGKXVED-GEVSDDDWSA-N. The full InChI is InChI=1S/C11H21BrO3/c1-3-8(12)11-5-4-9(13)10(14)6-7(2)15-11/h7-11,13-14H,3-6H2,1-2H3/t7-,8+,9+,10-,11-/m0/s1.
What are the key properties of (2S,4S,5R,8S)-8-[(1R)-1-bromopropyl]-2-methyloxocane-4,5-diol?
(2S,4S,5R,8S)-8-[(1R)-1-bromopropyl]-2-methyloxocane-4,5-diol has a molecular weight of 281.19 g/mol, XLogP of 1.84, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R,8S)-8-[(1R)-1-bromopropyl]-2-methyloxocane-4,5-diol is sourced from PubChem (CID 90362238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).