(5S,9S,10S)-8-(benzenesulfonyl)-6,6-difluoro-2,2-dimethyl-9-phenylmethoxy-1,3-dioxaspiro[4.5]dec-7-en-10-ol

C23H24F2O6S — CID 11190520

IUPAC(5S,9S,10S)-8-(benzenesulfonyl)-6,6-difluoro-2,2-dimethyl-9-phenylmethoxy-1,3-dioxaspiro[4.5]dec-7-en-10-ol
SMILESCC1(C)OC[C@]2(O1)[C@@H](O)[C@H](OCc1ccccc1)C(S(=O)(=O)c1ccccc1)=CC2(F)F
InChIInChI=1S/C23H24F2O6S/c1-21(2)30-15-22(31-21)20(26)19(29-14-16-9-5-3-6-10-16)18(13-23(22,24)25)32(27,28)17-11-7-4-8-12-17/h3-13,19-20,26H,14-15H2,1-2H3/t19-,20+,22+/m1/s1
InChIKeyPWYBESJWMYMLPT-URVUXULASA-N
MW466.50 g/mol
LogP3.46
Rot. Bonds5

About (5S,9S,10S)-8-(benzenesulfonyl)-6,6-difluoro-2,2-dimethyl-9-phenylmethoxy-1,3-dioxaspiro[4.5]dec-7-en-10-ol

(5S,9S,10S)-8-(benzenesulfonyl)-6,6-difluoro-2,2-dimethyl-9-phenylmethoxy-1,3-dioxaspiro[4.5]dec-7-en-10-ol (PubChem CID 11190520) has the molecular formula C23H24F2O6S and a molecular weight of 466.50 g/mol. Its IUPAC name is (5S,9S,10S)-8-(benzenesulfonyl)-6,6-difluoro-2,2-dimethyl-9-phenylmethoxy-1,3-dioxaspiro[4.5]dec-7-en-10-ol.

Molecular Properties

Compound Name(5S,9S,10S)-8-(benzenesulfonyl)-6,6-difluoro-2,2-dimethyl-9-phenylmethoxy-1,3-dioxaspiro[4.5]dec-7-en-10-ol
PubChem CID11190520
Molecular FormulaC23H24F2O6S
Molecular Weight466.50 g/mol
Exact Mass466.13
IUPAC Name(5S,9S,10S)-8-(benzenesulfonyl)-6,6-difluoro-2,2-dimethyl-9-phenylmethoxy-1,3-dioxaspiro[4.5]dec-7-en-10-ol
SMILESCC1(C)OC[C@]2(O1)[C@@H](O)[C@H](OCc1ccccc1)C(S(=O)(=O)c1ccccc1)=CC2(F)F
InChIInChI=1S/C23H24F2O6S/c1-21(2)30-15-22(31-21)20(26)19(29-14-16-9-5-3-6-10-16)18(13-23(22,24)25)32(27,28)17-11-7-4-8-12-17/h3-13,19-20,26H,14-15H2,1-2H3/t19-,20+,22+/m1/s1
InChIKeyPWYBESJWMYMLPT-URVUXULASA-N
XLogP3.46
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.50
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-phenylsulfanyloxolan-2-yl]methyl trifluoromethanesulfonate
CID 11124519
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CID 102270642
4-(Benzenesulfonyl)-4-fluoro-1-phenylmethoxynonadecan-3-ol
CID 135060993
4-(Benzenesulfonyl)-4-fluoro-1-phenylmethoxydodecan-3-ol
CID 135062260
4-(Benzenesulfonyl)-4-fluoro-1-phenylmethoxyheptadecan-3-ol
CID 135062265
(2R)-1-(4-fluorophenyl)sulfonyl-2-methyl-3-phenylmethoxypropan-2-ol
CID 102152115
(2R)-1-(benzenesulfonyl)-1,1-difluoro-2-[(4R,5S)-2,2,5-trimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]butan-2-ol
CID 118012906
4-Ethyl-2-(phenylmethoxy-methyl)-4-[[3-(trifluoromethyl)phenyl]sulfonyl]-tetrahydro-pyran
CID 118434349
(2R)-1-(benzenesulfonyl)-2-[(4S,5S)-2,2-dimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]-1,1-difluorobutan-2-ol
CID 121430292
1-(benzenesulfonyl)-1,1-difluoro-3-sulfanyloxy-2-[(4R,5S)-2,2,5-trimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]propan-2-ol
CID 126723763
3-(benzenesulfonyl)-3,3-difluoro-2-[(4R,5S)-2,2,5-trimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]propane-1,2-diol
CID 129152283
1-(benzenesulfonyl)-1,1-difluoro-2-[(4R,5S)-2,2,5-trimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]butan-2-ol
CID 134252732

Frequently Asked Questions

What is the IUPAC name of (5S,9S,10S)-8-(benzenesulfonyl)-6,6-difluoro-2,2-dimethyl-9-phenylmethoxy-1,3-dioxaspiro[4.5]dec-7-en-10-ol?
The IUPAC name of (5S,9S,10S)-8-(benzenesulfonyl)-6,6-difluoro-2,2-dimethyl-9-phenylmethoxy-1,3-dioxaspiro[4.5]dec-7-en-10-ol (CID 11190520) is (5S,9S,10S)-8-(benzenesulfonyl)-6,6-difluoro-2,2-dimethyl-9-phenylmethoxy-1,3-dioxaspiro[4.5]dec-7-en-10-ol.
What is the SMILES notation for (5S,9S,10S)-8-(benzenesulfonyl)-6,6-difluoro-2,2-dimethyl-9-phenylmethoxy-1,3-dioxaspiro[4.5]dec-7-en-10-ol?
The canonical SMILES for (5S,9S,10S)-8-(benzenesulfonyl)-6,6-difluoro-2,2-dimethyl-9-phenylmethoxy-1,3-dioxaspiro[4.5]dec-7-en-10-ol is CC1(C)OC[C@]2(O1)[C@@H](O)[C@H](OCc1ccccc1)C(S(=O)(=O)c1ccccc1)=CC2(F)F.
What is the InChIKey of (5S,9S,10S)-8-(benzenesulfonyl)-6,6-difluoro-2,2-dimethyl-9-phenylmethoxy-1,3-dioxaspiro[4.5]dec-7-en-10-ol?
The InChIKey is PWYBESJWMYMLPT-URVUXULASA-N. The full InChI is InChI=1S/C23H24F2O6S/c1-21(2)30-15-22(31-21)20(26)19(29-14-16-9-5-3-6-10-16)18(13-23(22,24)25)32(27,28)17-11-7-4-8-12-17/h3-13,19-20,26H,14-15H2,1-2H3/t19-,20+,22+/m1/s1.
What are the key properties of (5S,9S,10S)-8-(benzenesulfonyl)-6,6-difluoro-2,2-dimethyl-9-phenylmethoxy-1,3-dioxaspiro[4.5]dec-7-en-10-ol?
(5S,9S,10S)-8-(benzenesulfonyl)-6,6-difluoro-2,2-dimethyl-9-phenylmethoxy-1,3-dioxaspiro[4.5]dec-7-en-10-ol has a molecular weight of 466.50 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,9S,10S)-8-(benzenesulfonyl)-6,6-difluoro-2,2-dimethyl-9-phenylmethoxy-1,3-dioxaspiro[4.5]dec-7-en-10-ol is sourced from PubChem (CID 11190520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).