(3S,5S)-5-[(1R)-1-bromo-3-methylbutyl]-3-methoxyoxolan-2-one

C10H17BrO3 — CID 23241170

IUPAC(3S,5S)-5-[(1R)-1-bromo-3-methylbutyl]-3-methoxyoxolan-2-one
SMILESCO[C@H]1C[C@@H]([C@H](Br)CC(C)C)OC1=O
InChIInChI=1S/C10H17BrO3/c1-6(2)4-7(11)8-5-9(13-3)10(12)14-8/h6-9H,4-5H2,1-3H3/t7-,8+,9+/m1/s1
InChIKeyPSUONNDNTSSZAK-VGMNWLOBSA-N
MW265.15 g/mol
LogP2.13
Rot. Bonds4

About (3S,5S)-5-[(1R)-1-bromo-3-methylbutyl]-3-methoxyoxolan-2-one

(3S,5S)-5-[(1R)-1-bromo-3-methylbutyl]-3-methoxyoxolan-2-one (PubChem CID 23241170) has the molecular formula C10H17BrO3 and a molecular weight of 265.15 g/mol. Its IUPAC name is (3S,5S)-5-[(1R)-1-bromo-3-methylbutyl]-3-methoxyoxolan-2-one.

Molecular Properties

Compound Name(3S,5S)-5-[(1R)-1-bromo-3-methylbutyl]-3-methoxyoxolan-2-one
PubChem CID23241170
Molecular FormulaC10H17BrO3
Molecular Weight265.15 g/mol
Exact Mass264.04
IUPAC Name(3S,5S)-5-[(1R)-1-bromo-3-methylbutyl]-3-methoxyoxolan-2-one
SMILESCO[C@H]1C[C@@H]([C@H](Br)CC(C)C)OC1=O
InChIInChI=1S/C10H17BrO3/c1-6(2)4-7(11)8-5-9(13-3)10(12)14-8/h6-9H,4-5H2,1-3H3/t7-,8+,9+/m1/s1
InChIKeyPSUONNDNTSSZAK-VGMNWLOBSA-N
XLogP2.13
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.15
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S,5R)-5-[(1S)-1-iodo-3-methylbutyl]-3-methoxyoxolan-2-one
CID 23241163
(3R,5S)-5-[(1R)-1-hydroxy-3-methylbutyl]-3-methyloxolan-2-one
CID 10012657
[(1R)-3-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]butyl] methanesulfonate
CID 10402092
(3S,5S)-5-[(1R)-1-bromo-2-cycloheptylethyl]-3-propan-2-yloxolan-2-one
CID 18637728
(3S,5S)-5-[(1S)-1-azido-3-methylbutyl]-3-propan-2-yloxolan-2-one
CID 10399353
(3S,5S)-3-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]-5-[(1S,2R,3S,4R)-1,2,3,4-tetrahydroxypentyl]oxolan-2-one
CID 101205503
tert-butyl N-[(1S)-3-methyl-1-[(2R,4S)-4-methyl-5-oxooxolan-2-yl]butyl]carbamate;tert-butyl N-[(1S)-3-methyl-1-[(2R,4R)-4-methyl-5-oxooxolan-2-yl]butyl]carbamate
CID 158711010
3,5-di(propan-2-yl)oxolan-2-one
CID 58239098
5-(3-acetyl-2,6-dihydroxyphenyl)-3-methoxyoxolan-2-one
CID 53463846
4-(1-bromopropyl)oxetan-2-one
CID 14765475
(5R)-5-[(1S)-1-amino-3-methylbutyl]oxolan-2-one
CID 130877549
(3R,5R)-5-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-3-phenylmethoxyoxolan-2-one
CID 11508056

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-5-[(1R)-1-bromo-3-methylbutyl]-3-methoxyoxolan-2-one?
The IUPAC name of (3S,5S)-5-[(1R)-1-bromo-3-methylbutyl]-3-methoxyoxolan-2-one (CID 23241170) is (3S,5S)-5-[(1R)-1-bromo-3-methylbutyl]-3-methoxyoxolan-2-one.
What is the SMILES notation for (3S,5S)-5-[(1R)-1-bromo-3-methylbutyl]-3-methoxyoxolan-2-one?
The canonical SMILES for (3S,5S)-5-[(1R)-1-bromo-3-methylbutyl]-3-methoxyoxolan-2-one is CO[C@H]1C[C@@H]([C@H](Br)CC(C)C)OC1=O.
What is the InChIKey of (3S,5S)-5-[(1R)-1-bromo-3-methylbutyl]-3-methoxyoxolan-2-one?
The InChIKey is PSUONNDNTSSZAK-VGMNWLOBSA-N. The full InChI is InChI=1S/C10H17BrO3/c1-6(2)4-7(11)8-5-9(13-3)10(12)14-8/h6-9H,4-5H2,1-3H3/t7-,8+,9+/m1/s1.
What are the key properties of (3S,5S)-5-[(1R)-1-bromo-3-methylbutyl]-3-methoxyoxolan-2-one?
(3S,5S)-5-[(1R)-1-bromo-3-methylbutyl]-3-methoxyoxolan-2-one has a molecular weight of 265.15 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-5-[(1R)-1-bromo-3-methylbutyl]-3-methoxyoxolan-2-one is sourced from PubChem (CID 23241170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).