[(3S,5S)-2-acetyloxy-5-[1-(4-bromophenyl)sulfonyloxycyclopropyl]-4-butoxy-5-(butoxymethyl)oxolan-3-yl] acetate

C26H37BrO10S — CID 126587211

IUPAC[(3S,5S)-2-acetyloxy-5-[1-(4-bromophenyl)sulfonyloxycyclopropyl]-4-butoxy-5-(butoxymethyl)oxolan-3-yl] acetate
SMILESCCCCOC[C@]1(C2(OS(=O)(=O)c3ccc(Br)cc3)CC2)OC(OC(C)=O)[C@@H](OC(C)=O)C1OCCCC
InChIInChI=1S/C26H37BrO10S/c1-5-7-15-32-17-26(25(13-14-25)37-38(30,31)21-11-9-20(27)10-12-21)23(33-16-8-6-2)22(34-18(3)28)24(36-26)35-19(4)29/h9-12,22-24H,5-8,13-17H2,1-4H3/t22-,23?,24?,26-/m0/s1
InChIKeyUUZOWVKUFSSOFM-IDABCOFVSA-N
MW621.54 g/mol
LogP4.28
Rot. Bonds15

About [(3S,5S)-2-acetyloxy-5-[1-(4-bromophenyl)sulfonyloxycyclopropyl]-4-butoxy-5-(butoxymethyl)oxolan-3-yl] acetate

[(3S,5S)-2-acetyloxy-5-[1-(4-bromophenyl)sulfonyloxycyclopropyl]-4-butoxy-5-(butoxymethyl)oxolan-3-yl] acetate (PubChem CID 126587211) has the molecular formula C26H37BrO10S and a molecular weight of 621.54 g/mol. Its IUPAC name is [(3S,5S)-2-acetyloxy-5-[1-(4-bromophenyl)sulfonyloxycyclopropyl]-4-butoxy-5-(butoxymethyl)oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(3S,5S)-2-acetyloxy-5-[1-(4-bromophenyl)sulfonyloxycyclopropyl]-4-butoxy-5-(butoxymethyl)oxolan-3-yl] acetate
PubChem CID126587211
Molecular FormulaC26H37BrO10S
Molecular Weight621.54 g/mol
Exact Mass620.13
IUPAC Name[(3S,5S)-2-acetyloxy-5-[1-(4-bromophenyl)sulfonyloxycyclopropyl]-4-butoxy-5-(butoxymethyl)oxolan-3-yl] acetate
SMILESCCCCOC[C@]1(C2(OS(=O)(=O)c3ccc(Br)cc3)CC2)OC(OC(C)=O)[C@@H](OC(C)=O)C1OCCCC
InChIInChI=1S/C26H37BrO10S/c1-5-7-15-32-17-26(25(13-14-25)37-38(30,31)21-11-9-20(27)10-12-21)23(33-16-8-6-2)22(34-18(3)28)24(36-26)35-19(4)29/h9-12,22-24H,5-8,13-17H2,1-4H3/t22-,23?,24?,26-/m0/s1
InChIKeyUUZOWVKUFSSOFM-IDABCOFVSA-N
XLogP4.28
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.54
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[(2S,4S)-2-acetyloxy-4-butoxy-5,5-bis(methylsulfonyloxymethyl)oxolan-3-yl] acetate
CID 89395404
[(2S,5R)-2-acetyloxy-4-butoxy-5-(butoxymethyl)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]oxolan-3-yl] acetate
CID 70658574
[(3R,4S,5R)-2-acetyloxy-5-[2-(4-methylphenyl)sulfonyloxyethyl]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate
CID 102572683
[(2S,3S,5S)-2-acetyloxy-5-[(4-methylphenyl)sulfonyloxymethyl]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate
CID 58635815
hexyl 4-bromobenzenesulfonate
CID 121007166
[(5R)-4-butoxy-5-(butoxymethyl)-5-ethyloxolan-3-yl] acetate
CID 70985270
3-ethoxypropyl 4-bromobenzenesulfonate
CID 22707946
1-[(2S)-5-(4-bromophenyl)sulfonyl-2-(propan-2-yloxymethyl)oxolan-2-yl]ethanethiol
CID 146233443
[(2S,3S,5R)-4-butoxy-5-(butoxymethyl)-3-fluorooxolan-2-yl] acetate
CID 90339252
[(3R,4S,5R,6R)-4,5-diacetyloxy-6-butoxyoxan-3-yl] acetate
CID 12997603
(4-bromophenyl)sulfonyl octadecanoate
CID 175741708
[(2R,3R,4R,5S)-4-butoxy-2-(butoxymethyl)-5-methoxyoxan-3-yl] acetate
CID 100927783

Frequently Asked Questions

What is the IUPAC name of [(3S,5S)-2-acetyloxy-5-[1-(4-bromophenyl)sulfonyloxycyclopropyl]-4-butoxy-5-(butoxymethyl)oxolan-3-yl] acetate?
The IUPAC name of [(3S,5S)-2-acetyloxy-5-[1-(4-bromophenyl)sulfonyloxycyclopropyl]-4-butoxy-5-(butoxymethyl)oxolan-3-yl] acetate (CID 126587211) is [(3S,5S)-2-acetyloxy-5-[1-(4-bromophenyl)sulfonyloxycyclopropyl]-4-butoxy-5-(butoxymethyl)oxolan-3-yl] acetate.
What is the SMILES notation for [(3S,5S)-2-acetyloxy-5-[1-(4-bromophenyl)sulfonyloxycyclopropyl]-4-butoxy-5-(butoxymethyl)oxolan-3-yl] acetate?
The canonical SMILES for [(3S,5S)-2-acetyloxy-5-[1-(4-bromophenyl)sulfonyloxycyclopropyl]-4-butoxy-5-(butoxymethyl)oxolan-3-yl] acetate is CCCCOC[C@]1(C2(OS(=O)(=O)c3ccc(Br)cc3)CC2)OC(OC(C)=O)[C@@H](OC(C)=O)C1OCCCC.
What is the InChIKey of [(3S,5S)-2-acetyloxy-5-[1-(4-bromophenyl)sulfonyloxycyclopropyl]-4-butoxy-5-(butoxymethyl)oxolan-3-yl] acetate?
The InChIKey is UUZOWVKUFSSOFM-IDABCOFVSA-N. The full InChI is InChI=1S/C26H37BrO10S/c1-5-7-15-32-17-26(25(13-14-25)37-38(30,31)21-11-9-20(27)10-12-21)23(33-16-8-6-2)22(34-18(3)28)24(36-26)35-19(4)29/h9-12,22-24H,5-8,13-17H2,1-4H3/t22-,23?,24?,26-/m0/s1.
What are the key properties of [(3S,5S)-2-acetyloxy-5-[1-(4-bromophenyl)sulfonyloxycyclopropyl]-4-butoxy-5-(butoxymethyl)oxolan-3-yl] acetate?
[(3S,5S)-2-acetyloxy-5-[1-(4-bromophenyl)sulfonyloxycyclopropyl]-4-butoxy-5-(butoxymethyl)oxolan-3-yl] acetate has a molecular weight of 621.54 g/mol, XLogP of 4.28, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S)-2-acetyloxy-5-[1-(4-bromophenyl)sulfonyloxycyclopropyl]-4-butoxy-5-(butoxymethyl)oxolan-3-yl] acetate is sourced from PubChem (CID 126587211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).