(1S,2S,3S,4R,5S)-3-bromo-5-(phenylmethoxymethyl)cyclopentane-1,2,4-triol

C13H17BrO4 — CID 102123627

IUPAC(1S,2S,3S,4R,5S)-3-bromo-5-(phenylmethoxymethyl)cyclopentane-1,2,4-triol
SMILESO[C@@H]1[C@H](O)[C@@H](Br)[C@H](O)[C@H]1COCc1ccccc1
InChIInChI=1S/C13H17BrO4/c14-10-11(15)9(12(16)13(10)17)7-18-6-8-4-2-1-3-5-8/h1-5,9-13,15-17H,6-7H2/t9-,10+,11-,12+,13-/m1/s1
InChIKeyBQTYZJANHJDDSA-RXGFPQBGSA-N
MW317.18 g/mol
LogP0.68
Rot. Bonds4

About (1S,2S,3S,4R,5S)-3-bromo-5-(phenylmethoxymethyl)cyclopentane-1,2,4-triol

(1S,2S,3S,4R,5S)-3-bromo-5-(phenylmethoxymethyl)cyclopentane-1,2,4-triol (PubChem CID 102123627) has the molecular formula C13H17BrO4 and a molecular weight of 317.18 g/mol. Its IUPAC name is (1S,2S,3S,4R,5S)-3-bromo-5-(phenylmethoxymethyl)cyclopentane-1,2,4-triol.

Molecular Properties

Compound Name(1S,2S,3S,4R,5S)-3-bromo-5-(phenylmethoxymethyl)cyclopentane-1,2,4-triol
PubChem CID102123627
Molecular FormulaC13H17BrO4
Molecular Weight317.18 g/mol
Exact Mass316.03
IUPAC Name(1S,2S,3S,4R,5S)-3-bromo-5-(phenylmethoxymethyl)cyclopentane-1,2,4-triol
SMILESO[C@@H]1[C@H](O)[C@@H](Br)[C@H](O)[C@H]1COCc1ccccc1
InChIInChI=1S/C13H17BrO4/c14-10-11(15)9(12(16)13(10)17)7-18-6-8-4-2-1-3-5-8/h1-5,9-13,15-17H,6-7H2/t9-,10+,11-,12+,13-/m1/s1
InChIKeyBQTYZJANHJDDSA-RXGFPQBGSA-N
XLogP0.68
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.18
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methylidene-3,4-bis(phenylmethoxymethyl)cyclobutan-1-ol
CID 154928785
(3aR,4S,5S,6R,6aR)-6-bromo-5-hydroxy-4-(phenylmethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 11198614
(1S,2R,3S,4S,5S)-2-amino-3,4-dimethyl-5-(phenylmethoxymethyl)cyclopentan-1-ol
CID 58451425
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CID 11056009
(1S,2S,3S,4R)-2,3-bis(phenylmethoxymethyl)bicyclo[2.1.0]pentane
CID 166976209
4-(phenylmethoxymethyl)cyclopentane-1,2-diol
CID 12717277
2-fluoro-3-(phenylmethoxymethyl)cyclobutan-1-ol
CID 57425831
(2S,3S,4S,5R)-2,5-diphenyl-3,4-bis(phenylmethoxymethyl)oxolane
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(3S,4R,5S,6S)-6-(phenylmethoxymethyl)oxane-2,3,4,5-tetrol
CID 90672360
2-(dimethylamino)-6-(phenylmethoxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole-4,5-diol
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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4R,5S)-3-bromo-5-(phenylmethoxymethyl)cyclopentane-1,2,4-triol?
The IUPAC name of (1S,2S,3S,4R,5S)-3-bromo-5-(phenylmethoxymethyl)cyclopentane-1,2,4-triol (CID 102123627) is (1S,2S,3S,4R,5S)-3-bromo-5-(phenylmethoxymethyl)cyclopentane-1,2,4-triol.
What is the SMILES notation for (1S,2S,3S,4R,5S)-3-bromo-5-(phenylmethoxymethyl)cyclopentane-1,2,4-triol?
The canonical SMILES for (1S,2S,3S,4R,5S)-3-bromo-5-(phenylmethoxymethyl)cyclopentane-1,2,4-triol is O[C@@H]1[C@H](O)[C@@H](Br)[C@H](O)[C@H]1COCc1ccccc1.
What is the InChIKey of (1S,2S,3S,4R,5S)-3-bromo-5-(phenylmethoxymethyl)cyclopentane-1,2,4-triol?
The InChIKey is BQTYZJANHJDDSA-RXGFPQBGSA-N. The full InChI is InChI=1S/C13H17BrO4/c14-10-11(15)9(12(16)13(10)17)7-18-6-8-4-2-1-3-5-8/h1-5,9-13,15-17H,6-7H2/t9-,10+,11-,12+,13-/m1/s1.
What are the key properties of (1S,2S,3S,4R,5S)-3-bromo-5-(phenylmethoxymethyl)cyclopentane-1,2,4-triol?
(1S,2S,3S,4R,5S)-3-bromo-5-(phenylmethoxymethyl)cyclopentane-1,2,4-triol has a molecular weight of 317.18 g/mol, XLogP of 0.68, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,4R,5S)-3-bromo-5-(phenylmethoxymethyl)cyclopentane-1,2,4-triol is sourced from PubChem (CID 102123627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).