(3R,4R,5R,6S)-6-bromo-6-(hydroxymethyl)-2-pentyloxane-2,3,4,5-tetrol

C11H21BrO6 — CID 175181956

IUPAC(3R,4R,5R,6S)-6-bromo-6-(hydroxymethyl)-2-pentyloxane-2,3,4,5-tetrol
SMILESCCCCCC1(O)O[C@](Br)(CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C11H21BrO6/c1-2-3-4-5-11(17)9(16)7(14)8(15)10(12,6-13)18-11/h7-9,13-17H,2-6H2,1H3/t7-,8+,9+,10+,11?/m0/s1
InChIKeyNUXMFJJEESDXTB-VUQZHNRUSA-N
MW329.19 g/mol
LogP-0.55
Rot. Bonds5

About (3R,4R,5R,6S)-6-bromo-6-(hydroxymethyl)-2-pentyloxane-2,3,4,5-tetrol

(3R,4R,5R,6S)-6-bromo-6-(hydroxymethyl)-2-pentyloxane-2,3,4,5-tetrol (PubChem CID 175181956) has the molecular formula C11H21BrO6 and a molecular weight of 329.19 g/mol. Its IUPAC name is (3R,4R,5R,6S)-6-bromo-6-(hydroxymethyl)-2-pentyloxane-2,3,4,5-tetrol.

Molecular Properties

Compound Name(3R,4R,5R,6S)-6-bromo-6-(hydroxymethyl)-2-pentyloxane-2,3,4,5-tetrol
PubChem CID175181956
Molecular FormulaC11H21BrO6
Molecular Weight329.19 g/mol
Exact Mass328.05
IUPAC Name(3R,4R,5R,6S)-6-bromo-6-(hydroxymethyl)-2-pentyloxane-2,3,4,5-tetrol
SMILESCCCCCC1(O)O[C@](Br)(CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C11H21BrO6/c1-2-3-4-5-11(17)9(16)7(14)8(15)10(12,6-13)18-11/h7-9,13-17H,2-6H2,1H3/t7-,8+,9+,10+,11?/m0/s1
InChIKeyNUXMFJJEESDXTB-VUQZHNRUSA-N
XLogP-0.55
TPSA110.38 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 5-0.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3S,4R,5S,6S)-6-bromo-6-(hydroxymethyl)-2-pentyloxane-2,3,4,5-tetrol
CID 175195596
(3R,4S,5S,6R)-6-(hydroxymethyl)-2-nonyloxane-2,3,4,5-tetrol
CID 141242190
(2R,3R,4S,5R)-2-pentyloxane-2,3,4,5-tetrol
CID 70508111
(2R,3R,4S,5S)-2-decyl-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol
CID 57025902
2-heptyl-6-(hydroxymethyl)-5-sulfanyloxane-2,3,4-triol
CID 91406796
(2S,3R,4S,5S,6R)-2-butyl-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 152616665
(2S)-2-[(2R,3R,4R,5S)-5-hexyl-3,4,5-trihydroxyoxolan-2-yl]-2-hydroxyacetic acid
CID 54261459
(2R,3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)-2-[(Z)-octadec-9-enyl]oxane-2,4,5-triol
CID 70149269
(3R,4R,5S,6S)-2-(hydroxymethyl)-6-methoxy-2-octadecyloxane-3,4,5-triol
CID 139609663
N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)-2-pentyloxan-3-yl]acetamide
CID 150363808
[(3S,4R,5S,6S)-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl] nonanoate
CID 169102235
(2S,3R,4S,5R)-2-(hexoxymethyl)oxane-2,3,4,5-tetrol
CID 57069557

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5R,6S)-6-bromo-6-(hydroxymethyl)-2-pentyloxane-2,3,4,5-tetrol?
The IUPAC name of (3R,4R,5R,6S)-6-bromo-6-(hydroxymethyl)-2-pentyloxane-2,3,4,5-tetrol (CID 175181956) is (3R,4R,5R,6S)-6-bromo-6-(hydroxymethyl)-2-pentyloxane-2,3,4,5-tetrol.
What is the SMILES notation for (3R,4R,5R,6S)-6-bromo-6-(hydroxymethyl)-2-pentyloxane-2,3,4,5-tetrol?
The canonical SMILES for (3R,4R,5R,6S)-6-bromo-6-(hydroxymethyl)-2-pentyloxane-2,3,4,5-tetrol is CCCCCC1(O)O[C@](Br)(CO)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (3R,4R,5R,6S)-6-bromo-6-(hydroxymethyl)-2-pentyloxane-2,3,4,5-tetrol?
The InChIKey is NUXMFJJEESDXTB-VUQZHNRUSA-N. The full InChI is InChI=1S/C11H21BrO6/c1-2-3-4-5-11(17)9(16)7(14)8(15)10(12,6-13)18-11/h7-9,13-17H,2-6H2,1H3/t7-,8+,9+,10+,11?/m0/s1.
What are the key properties of (3R,4R,5R,6S)-6-bromo-6-(hydroxymethyl)-2-pentyloxane-2,3,4,5-tetrol?
(3R,4R,5R,6S)-6-bromo-6-(hydroxymethyl)-2-pentyloxane-2,3,4,5-tetrol has a molecular weight of 329.19 g/mol, XLogP of -0.55, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5R,6S)-6-bromo-6-(hydroxymethyl)-2-pentyloxane-2,3,4,5-tetrol is sourced from PubChem (CID 175181956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).