(2R,4R,5S,6R)-4-[(2S,4R,5R)-5-ethyl-2,4-dimethyl-1,3-dioxolan-4-yl]-2,5-dimethyl-6-[(2S)-1-phenylsulfanylpropan-2-yl]-1,3-dioxane

C22H34O4S — CID 135048532

IUPAC(2R,4R,5S,6R)-4-[(2S,4R,5R)-5-ethyl-2,4-dimethyl-1,3-dioxolan-4-yl]-2,5-dimethyl-6-[(2S)-1-phenylsulfanylpropan-2-yl]-1,3-dioxane
SMILESCC[C@H]1O[C@H](C)O[C@@]1(C)[C@@H]1O[C@H](C)O[C@@H]([C@H](C)CSc2ccccc2)[C@@H]1C
InChIInChI=1S/C22H34O4S/c1-7-19-22(6,26-17(5)23-19)21-15(3)20(24-16(4)25-21)14(2)13-27-18-11-9-8-10-12-18/h8-12,14-17,19-21H,7,13H2,1-6H3/t14-,15+,16-,17+,19-,20+,21-,22-/m1/s1
InChIKeyXMHVWEHVCIRACT-NOBZEYELSA-N
MW394.58 g/mol
LogP5.11
Rot. Bonds6

About (2R,4R,5S,6R)-4-[(2S,4R,5R)-5-ethyl-2,4-dimethyl-1,3-dioxolan-4-yl]-2,5-dimethyl-6-[(2S)-1-phenylsulfanylpropan-2-yl]-1,3-dioxane

(2R,4R,5S,6R)-4-[(2S,4R,5R)-5-ethyl-2,4-dimethyl-1,3-dioxolan-4-yl]-2,5-dimethyl-6-[(2S)-1-phenylsulfanylpropan-2-yl]-1,3-dioxane (PubChem CID 135048532) has the molecular formula C22H34O4S and a molecular weight of 394.58 g/mol. Its IUPAC name is (2R,4R,5S,6R)-4-[(2S,4R,5R)-5-ethyl-2,4-dimethyl-1,3-dioxolan-4-yl]-2,5-dimethyl-6-[(2S)-1-phenylsulfanylpropan-2-yl]-1,3-dioxane.

Molecular Properties

Compound Name(2R,4R,5S,6R)-4-[(2S,4R,5R)-5-ethyl-2,4-dimethyl-1,3-dioxolan-4-yl]-2,5-dimethyl-6-[(2S)-1-phenylsulfanylpropan-2-yl]-1,3-dioxane
PubChem CID135048532
Molecular FormulaC22H34O4S
Molecular Weight394.58 g/mol
Exact Mass394.22
IUPAC Name(2R,4R,5S,6R)-4-[(2S,4R,5R)-5-ethyl-2,4-dimethyl-1,3-dioxolan-4-yl]-2,5-dimethyl-6-[(2S)-1-phenylsulfanylpropan-2-yl]-1,3-dioxane
SMILESCC[C@H]1O[C@H](C)O[C@@]1(C)[C@@H]1O[C@H](C)O[C@@H]([C@H](C)CSc2ccccc2)[C@@H]1C
InChIInChI=1S/C22H34O4S/c1-7-19-22(6,26-17(5)23-19)21-15(3)20(24-16(4)25-21)14(2)13-27-18-11-9-8-10-12-18/h8-12,14-17,19-21H,7,13H2,1-6H3/t14-,15+,16-,17+,19-,20+,21-,22-/m1/s1
InChIKeyXMHVWEHVCIRACT-NOBZEYELSA-N
XLogP5.11
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.58
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2R,4R,5S,6R)-4-[(2S,4R,5R)-5-ethyl-2,4-dimethyl-1,3-dioxolan-4-yl]-2,5-dimethyl-6-[(2S)-1-phenylsulfanylpropan-2-yl]-1,3-dioxane with MolForge

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Related Compounds

(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
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
(4R,6R)-4-(benzenesulfinyl)-6-methyl-1,10-dioxaspiro[4.5]decane
CID 13924998
(2R,4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylsulfanylhept-6-ene-2,4-diol
CID 14167466
(4S,6R)-4-[(1S)-1-[(2R)-oxiran-2-yl]prop-2-enyl]-6-(phenylsulfanylmethyl)-1,3-dioxane
CID 14167471
(4R,4aR,6S,7aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-phenylsulfanyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine
CID 14730010
(2R,6S)-2-[(4R,5S)-5-[[(2S)-3,3-dimethyloxiran-2-yl]methyl]-2,2,4-trimethyl-1,3-dioxolan-4-yl]-5-methyl-6-[(E)-3-methyl-5-phenylsulfanylpent-3-enyl]-3,6-dihydro-2H-pyran
CID 23582944
(4R,4aS,6R,7S,7aR)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methoxy-2,2-dimethyl-7-phenylsulfanyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine
CID 71560081
(4R,4aS,6R,7S,7aR)-7-benzylsulfanyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methoxy-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine
CID 102494037
(2S,4S,6R)-4-hexyl-4,6-dimethyl-6-phenylsulfanyl-2-propan-2-yl-1,3-dioxane
CID 134878898
(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
(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylsulfanylhept-6-ene-2,4-diol
CID 134879084

Frequently Asked Questions

What is the IUPAC name of (2R,4R,5S,6R)-4-[(2S,4R,5R)-5-ethyl-2,4-dimethyl-1,3-dioxolan-4-yl]-2,5-dimethyl-6-[(2S)-1-phenylsulfanylpropan-2-yl]-1,3-dioxane?
The IUPAC name of (2R,4R,5S,6R)-4-[(2S,4R,5R)-5-ethyl-2,4-dimethyl-1,3-dioxolan-4-yl]-2,5-dimethyl-6-[(2S)-1-phenylsulfanylpropan-2-yl]-1,3-dioxane (CID 135048532) is (2R,4R,5S,6R)-4-[(2S,4R,5R)-5-ethyl-2,4-dimethyl-1,3-dioxolan-4-yl]-2,5-dimethyl-6-[(2S)-1-phenylsulfanylpropan-2-yl]-1,3-dioxane.
What is the SMILES notation for (2R,4R,5S,6R)-4-[(2S,4R,5R)-5-ethyl-2,4-dimethyl-1,3-dioxolan-4-yl]-2,5-dimethyl-6-[(2S)-1-phenylsulfanylpropan-2-yl]-1,3-dioxane?
The canonical SMILES for (2R,4R,5S,6R)-4-[(2S,4R,5R)-5-ethyl-2,4-dimethyl-1,3-dioxolan-4-yl]-2,5-dimethyl-6-[(2S)-1-phenylsulfanylpropan-2-yl]-1,3-dioxane is CC[C@H]1O[C@H](C)O[C@@]1(C)[C@@H]1O[C@H](C)O[C@@H]([C@H](C)CSc2ccccc2)[C@@H]1C.
What is the InChIKey of (2R,4R,5S,6R)-4-[(2S,4R,5R)-5-ethyl-2,4-dimethyl-1,3-dioxolan-4-yl]-2,5-dimethyl-6-[(2S)-1-phenylsulfanylpropan-2-yl]-1,3-dioxane?
The InChIKey is XMHVWEHVCIRACT-NOBZEYELSA-N. The full InChI is InChI=1S/C22H34O4S/c1-7-19-22(6,26-17(5)23-19)21-15(3)20(24-16(4)25-21)14(2)13-27-18-11-9-8-10-12-18/h8-12,14-17,19-21H,7,13H2,1-6H3/t14-,15+,16-,17+,19-,20+,21-,22-/m1/s1.
What are the key properties of (2R,4R,5S,6R)-4-[(2S,4R,5R)-5-ethyl-2,4-dimethyl-1,3-dioxolan-4-yl]-2,5-dimethyl-6-[(2S)-1-phenylsulfanylpropan-2-yl]-1,3-dioxane?
(2R,4R,5S,6R)-4-[(2S,4R,5R)-5-ethyl-2,4-dimethyl-1,3-dioxolan-4-yl]-2,5-dimethyl-6-[(2S)-1-phenylsulfanylpropan-2-yl]-1,3-dioxane has a molecular weight of 394.58 g/mol, XLogP of 5.11, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,5S,6R)-4-[(2S,4R,5R)-5-ethyl-2,4-dimethyl-1,3-dioxolan-4-yl]-2,5-dimethyl-6-[(2S)-1-phenylsulfanylpropan-2-yl]-1,3-dioxane is sourced from PubChem (CID 135048532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).