(2R,3R,4R,6S,8R)-2-butan-2-yl-4-(4-fluorophenyl)sulfanyl-10-methoxy-3,8-dimethyl-1,7-dioxaspiro[5.5]undecan-3-ol

C22H33FO4S — CID 134903398

IUPAC(2R,3R,4R,6S,8R)-2-butan-2-yl-4-(4-fluorophenyl)sulfanyl-10-methoxy-3,8-dimethyl-1,7-dioxaspiro[5.5]undecan-3-ol
SMILESCCC(C)[C@H]1O[C@@]2(CC(OC)C[C@@H](C)O2)C[C@@H](Sc2ccc(F)cc2)[C@]1(C)O
InChIInChI=1S/C22H33FO4S/c1-6-14(2)20-21(4,24)19(28-18-9-7-16(23)8-10-18)13-22(27-20)12-17(25-5)11-15(3)26-22/h7-10,14-15,17,19-20,24H,6,11-13H2,1-5H3/t14?,15-,17?,19-,20-,21+,22+/m1/s1
InChIKeyKYFXVINHGXPJAN-TUQWVKJYSA-N
MW412.57 g/mol
LogP4.78
Rot. Bonds5

About (2R,3R,4R,6S,8R)-2-butan-2-yl-4-(4-fluorophenyl)sulfanyl-10-methoxy-3,8-dimethyl-1,7-dioxaspiro[5.5]undecan-3-ol

(2R,3R,4R,6S,8R)-2-butan-2-yl-4-(4-fluorophenyl)sulfanyl-10-methoxy-3,8-dimethyl-1,7-dioxaspiro[5.5]undecan-3-ol (PubChem CID 134903398) has the molecular formula C22H33FO4S and a molecular weight of 412.57 g/mol. Its IUPAC name is (2R,3R,4R,6S,8R)-2-butan-2-yl-4-(4-fluorophenyl)sulfanyl-10-methoxy-3,8-dimethyl-1,7-dioxaspiro[5.5]undecan-3-ol.

Molecular Properties

Compound Name(2R,3R,4R,6S,8R)-2-butan-2-yl-4-(4-fluorophenyl)sulfanyl-10-methoxy-3,8-dimethyl-1,7-dioxaspiro[5.5]undecan-3-ol
PubChem CID134903398
Molecular FormulaC22H33FO4S
Molecular Weight412.57 g/mol
Exact Mass412.21
IUPAC Name(2R,3R,4R,6S,8R)-2-butan-2-yl-4-(4-fluorophenyl)sulfanyl-10-methoxy-3,8-dimethyl-1,7-dioxaspiro[5.5]undecan-3-ol
SMILESCCC(C)[C@H]1O[C@@]2(CC(OC)C[C@@H](C)O2)C[C@@H](Sc2ccc(F)cc2)[C@]1(C)O
InChIInChI=1S/C22H33FO4S/c1-6-14(2)20-21(4,24)19(28-18-9-7-16(23)8-10-18)13-22(27-20)12-17(25-5)11-15(3)26-22/h7-10,14-15,17,19-20,24H,6,11-13H2,1-5H3/t14?,15-,17?,19-,20-,21+,22+/m1/s1
InChIKeyKYFXVINHGXPJAN-TUQWVKJYSA-N
XLogP4.78
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.57
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R,3R,4R,6S,8R)-2-butan-2-yl-4-(4-fluorophenyl)sulfanyl-10-methoxy-3,8-dimethyl-1,7-dioxaspiro[5.5]undecan-3-ol with MolForge

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Launch Full Analysis

Related Compounds

2-Methyl-6-[[3,4,5-trihydroxy-6-(3-phenylpropylsulfanyl)oxan-2-yl]methoxy]oxane-3,4,5-triol
CID 44375310
[(2S,3S,5R,6S,11R)-5-(benzenesulfonyl)-3,11-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]methanol
CID 44303478
(2S,3R,4R,5S)-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]-2-[(Z)-2-methyl-3-phenylsulfanylprop-2-enyl]oxane-3,4-diol
CID 71456287
(2S,3R,4R,5S)-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]-2-[(E)-2-methyl-3-phenylsulfanylprop-2-enyl]oxane-3,4-diol
CID 71461727
4-Fluorophenyl 4-O-(alpha-D-glucopyranosyl)-1-thio-beta-D-glucopyranoside
CID 53712799
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-(trifluoromethyl)phenyl]sulfanyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxane-3,4,5-triol
CID 70476316
(2R,3S,4R,5R,6S)-6-(4-fluorophenyl)sulfanyl-2-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxane-3,4,5-triol
CID 70476483
2-(6-Fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-4-methoxy-6-methyloxan-3-ol
CID 71228410
2-[(1R,2R,6S,10E,14S)-2,4,4,11,15-pentamethyl-9-phenylsulfanyl-3,5,18-trioxatricyclo[12.3.1.02,6]octadeca-10,15-dien-8-yl]propan-2-ol
CID 10983762
(2R,4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylsulfanylhept-6-ene-2,4-diol
CID 14167466
3,4-O-(2,3-Dimethoxybutane-2,3-diyl)-S-(4-methylphenyl)-1-thia-alpha-D-mannopyranoside
CID 122378860
(2S,8S)-3-(benzenesulfonyl)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-8-[(5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]nonan-5-ol
CID 134878901

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,6S,8R)-2-butan-2-yl-4-(4-fluorophenyl)sulfanyl-10-methoxy-3,8-dimethyl-1,7-dioxaspiro[5.5]undecan-3-ol?
The IUPAC name of (2R,3R,4R,6S,8R)-2-butan-2-yl-4-(4-fluorophenyl)sulfanyl-10-methoxy-3,8-dimethyl-1,7-dioxaspiro[5.5]undecan-3-ol (CID 134903398) is (2R,3R,4R,6S,8R)-2-butan-2-yl-4-(4-fluorophenyl)sulfanyl-10-methoxy-3,8-dimethyl-1,7-dioxaspiro[5.5]undecan-3-ol.
What is the SMILES notation for (2R,3R,4R,6S,8R)-2-butan-2-yl-4-(4-fluorophenyl)sulfanyl-10-methoxy-3,8-dimethyl-1,7-dioxaspiro[5.5]undecan-3-ol?
The canonical SMILES for (2R,3R,4R,6S,8R)-2-butan-2-yl-4-(4-fluorophenyl)sulfanyl-10-methoxy-3,8-dimethyl-1,7-dioxaspiro[5.5]undecan-3-ol is CCC(C)[C@H]1O[C@@]2(CC(OC)C[C@@H](C)O2)C[C@@H](Sc2ccc(F)cc2)[C@]1(C)O.
What is the InChIKey of (2R,3R,4R,6S,8R)-2-butan-2-yl-4-(4-fluorophenyl)sulfanyl-10-methoxy-3,8-dimethyl-1,7-dioxaspiro[5.5]undecan-3-ol?
The InChIKey is KYFXVINHGXPJAN-TUQWVKJYSA-N. The full InChI is InChI=1S/C22H33FO4S/c1-6-14(2)20-21(4,24)19(28-18-9-7-16(23)8-10-18)13-22(27-20)12-17(25-5)11-15(3)26-22/h7-10,14-15,17,19-20,24H,6,11-13H2,1-5H3/t14?,15-,17?,19-,20-,21+,22+/m1/s1.
What are the key properties of (2R,3R,4R,6S,8R)-2-butan-2-yl-4-(4-fluorophenyl)sulfanyl-10-methoxy-3,8-dimethyl-1,7-dioxaspiro[5.5]undecan-3-ol?
(2R,3R,4R,6S,8R)-2-butan-2-yl-4-(4-fluorophenyl)sulfanyl-10-methoxy-3,8-dimethyl-1,7-dioxaspiro[5.5]undecan-3-ol has a molecular weight of 412.57 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,6S,8R)-2-butan-2-yl-4-(4-fluorophenyl)sulfanyl-10-methoxy-3,8-dimethyl-1,7-dioxaspiro[5.5]undecan-3-ol is sourced from PubChem (CID 134903398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).