(4S)-3-[(4S,5S)-2-(benzenesulfonyl)-1,10-dioxaspiro[4.5]decan-4-yl]-4-phenyl-1,3-oxazolidin-2-one

C23H25NO6S — CID 10694552

IUPAC(4S)-3-[(4S,5S)-2-(benzenesulfonyl)-1,10-dioxaspiro[4.5]decan-4-yl]-4-phenyl-1,3-oxazolidin-2-one
SMILESO=C1OC[C@H](c2ccccc2)N1[C@H]1CC(S(=O)(=O)c2ccccc2)O[C@@]12CCCCO2
InChIInChI=1S/C23H25NO6S/c25-22-24(19(16-28-22)17-9-3-1-4-10-17)20-15-21(30-23(20)13-7-8-14-29-23)31(26,27)18-11-5-2-6-12-18/h1-6,9-12,19-21H,7-8,13-16H2/t19-,20+,21?,23+/m1/s1
InChIKeyPKUVGZKUXXMZAU-QAVZRRRASA-N
MW443.52 g/mol
LogP3.67
Rot. Bonds4

About (4S)-3-[(4S,5S)-2-(benzenesulfonyl)-1,10-dioxaspiro[4.5]decan-4-yl]-4-phenyl-1,3-oxazolidin-2-one

(4S)-3-[(4S,5S)-2-(benzenesulfonyl)-1,10-dioxaspiro[4.5]decan-4-yl]-4-phenyl-1,3-oxazolidin-2-one (PubChem CID 10694552) has the molecular formula C23H25NO6S and a molecular weight of 443.52 g/mol. Its IUPAC name is (4S)-3-[(4S,5S)-2-(benzenesulfonyl)-1,10-dioxaspiro[4.5]decan-4-yl]-4-phenyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[(4S,5S)-2-(benzenesulfonyl)-1,10-dioxaspiro[4.5]decan-4-yl]-4-phenyl-1,3-oxazolidin-2-one
PubChem CID10694552
Molecular FormulaC23H25NO6S
Molecular Weight443.52 g/mol
Exact Mass443.14
IUPAC Name(4S)-3-[(4S,5S)-2-(benzenesulfonyl)-1,10-dioxaspiro[4.5]decan-4-yl]-4-phenyl-1,3-oxazolidin-2-one
SMILESO=C1OC[C@H](c2ccccc2)N1[C@H]1CC(S(=O)(=O)c2ccccc2)O[C@@]12CCCCO2
InChIInChI=1S/C23H25NO6S/c25-22-24(19(16-28-22)17-9-3-1-4-10-17)20-15-21(30-23(20)13-7-8-14-29-23)31(26,27)18-11-5-2-6-12-18/h1-6,9-12,19-21H,7-8,13-16H2/t19-,20+,21?,23+/m1/s1
InChIKeyPKUVGZKUXXMZAU-QAVZRRRASA-N
XLogP3.67
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.52
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-[(4S,5S)-2-(benzenesulfonyl)-1,10-dioxaspiro[4.5]decan-4-yl]-4-phenyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[(4S,5S)-2-(benzenesulfonyl)-1,10-dioxaspiro[4.5]decan-4-yl]-4-phenyl-1,3-oxazolidin-2-one (CID 10694552) is (4S)-3-[(4S,5S)-2-(benzenesulfonyl)-1,10-dioxaspiro[4.5]decan-4-yl]-4-phenyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[(4S,5S)-2-(benzenesulfonyl)-1,10-dioxaspiro[4.5]decan-4-yl]-4-phenyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[(4S,5S)-2-(benzenesulfonyl)-1,10-dioxaspiro[4.5]decan-4-yl]-4-phenyl-1,3-oxazolidin-2-one is O=C1OC[C@H](c2ccccc2)N1[C@H]1CC(S(=O)(=O)c2ccccc2)O[C@@]12CCCCO2.
What is the InChIKey of (4S)-3-[(4S,5S)-2-(benzenesulfonyl)-1,10-dioxaspiro[4.5]decan-4-yl]-4-phenyl-1,3-oxazolidin-2-one?
The InChIKey is PKUVGZKUXXMZAU-QAVZRRRASA-N. The full InChI is InChI=1S/C23H25NO6S/c25-22-24(19(16-28-22)17-9-3-1-4-10-17)20-15-21(30-23(20)13-7-8-14-29-23)31(26,27)18-11-5-2-6-12-18/h1-6,9-12,19-21H,7-8,13-16H2/t19-,20+,21?,23+/m1/s1.
What are the key properties of (4S)-3-[(4S,5S)-2-(benzenesulfonyl)-1,10-dioxaspiro[4.5]decan-4-yl]-4-phenyl-1,3-oxazolidin-2-one?
(4S)-3-[(4S,5S)-2-(benzenesulfonyl)-1,10-dioxaspiro[4.5]decan-4-yl]-4-phenyl-1,3-oxazolidin-2-one has a molecular weight of 443.52 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[(4S,5S)-2-(benzenesulfonyl)-1,10-dioxaspiro[4.5]decan-4-yl]-4-phenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 10694552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).