(5R,6S)-4-[(E)-2-(benzenesulfonyl)ethenyl]-5-methyl-6-propan-2-yl-1,3-dioxane

C16H22O4S — CID 134936778

IUPAC(5R,6S)-4-[(E)-2-(benzenesulfonyl)ethenyl]-5-methyl-6-propan-2-yl-1,3-dioxane
SMILESCC(C)[C@@H]1OCOC(/C=C/S(=O)(=O)c2ccccc2)[C@@H]1C
InChIInChI=1S/C16H22O4S/c1-12(2)16-13(3)15(19-11-20-16)9-10-21(17,18)14-7-5-4-6-8-14/h4-10,12-13,15-16H,11H2,1-3H3/b10-9+/t13-,15?,16-/m0/s1
InChIKeyPFHZJEYVVNOMPA-RZLMPFBPSA-N
MW310.41 g/mol
LogP3.01
Rot. Bonds4

About (5R,6S)-4-[(E)-2-(benzenesulfonyl)ethenyl]-5-methyl-6-propan-2-yl-1,3-dioxane

(5R,6S)-4-[(E)-2-(benzenesulfonyl)ethenyl]-5-methyl-6-propan-2-yl-1,3-dioxane (PubChem CID 134936778) has the molecular formula C16H22O4S and a molecular weight of 310.41 g/mol. Its IUPAC name is (5R,6S)-4-[(E)-2-(benzenesulfonyl)ethenyl]-5-methyl-6-propan-2-yl-1,3-dioxane.

Molecular Properties

Compound Name(5R,6S)-4-[(E)-2-(benzenesulfonyl)ethenyl]-5-methyl-6-propan-2-yl-1,3-dioxane
PubChem CID134936778
Molecular FormulaC16H22O4S
Molecular Weight310.41 g/mol
Exact Mass310.12
IUPAC Name(5R,6S)-4-[(E)-2-(benzenesulfonyl)ethenyl]-5-methyl-6-propan-2-yl-1,3-dioxane
SMILESCC(C)[C@@H]1OCOC(/C=C/S(=O)(=O)c2ccccc2)[C@@H]1C
InChIInChI=1S/C16H22O4S/c1-12(2)16-13(3)15(19-11-20-16)9-10-21(17,18)14-7-5-4-6-8-14/h4-10,12-13,15-16H,11H2,1-3H3/b10-9+/t13-,15?,16-/m0/s1
InChIKeyPFHZJEYVVNOMPA-RZLMPFBPSA-N
XLogP3.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.41
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (5R,6S)-4-[(E)-2-(benzenesulfonyl)ethenyl]-5-methyl-6-propan-2-yl-1,3-dioxane with MolForge

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Related Compounds

[(E)-2-[(1S,2R)-2-(methoxymethoxy)cyclopropyl]ethenyl]sulfonylbenzene
CID 11369195
(2R,3S)-6-(benzenesulfonyl)-2,3-dimethyloxane
CID 14446823
2,2,4,7a-Tetramethyl-6-(phenylsulfonyl)-3a,4,5,7a-tetrahydrobenzo[d][1,3]dioxole
CID 85341584
2H-Pyran, 2-[1,1-dimethyl-3-(phenylsulfonyl)propoxy]tetrahydro-
CID 11045209
[(3S,6S)-3-methoxy-6-methylcyclohexen-1-yl]sulfonylbenzene
CID 11777707
(5S,6S)-2,2,4,4,6-pentamethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,3-dioxane
CID 9973667
[(2R,3S)-3-(methoxymethoxy)-2,4-dimethylpentyl]sulfonylbenzene
CID 10425254
[(E)-4-(benzenesulfonyl)but-3-en-2-yl] ethyl carbonate
CID 10493298
(4S)-4-(benzenesulfonylmethyl)-2,2,4,6,6-pentamethyl-1,3-dioxane
CID 10567116
(4S,6S)-2-(benzenesulfonyl)-4,6-dimethyloxane
CID 10753455
(2R,4R)-6-(benzenesulfonylmethyl)-4-methyl-2-propan-2-yloxy-3,4-dihydro-2H-pyran
CID 11109689
[(E,3S)-3-(ethoxymethoxy)hept-1-en-6-ynyl]sulfonylbenzene
CID 11174306

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-4-[(E)-2-(benzenesulfonyl)ethenyl]-5-methyl-6-propan-2-yl-1,3-dioxane?
The IUPAC name of (5R,6S)-4-[(E)-2-(benzenesulfonyl)ethenyl]-5-methyl-6-propan-2-yl-1,3-dioxane (CID 134936778) is (5R,6S)-4-[(E)-2-(benzenesulfonyl)ethenyl]-5-methyl-6-propan-2-yl-1,3-dioxane.
What is the SMILES notation for (5R,6S)-4-[(E)-2-(benzenesulfonyl)ethenyl]-5-methyl-6-propan-2-yl-1,3-dioxane?
The canonical SMILES for (5R,6S)-4-[(E)-2-(benzenesulfonyl)ethenyl]-5-methyl-6-propan-2-yl-1,3-dioxane is CC(C)[C@@H]1OCOC(/C=C/S(=O)(=O)c2ccccc2)[C@@H]1C.
What is the InChIKey of (5R,6S)-4-[(E)-2-(benzenesulfonyl)ethenyl]-5-methyl-6-propan-2-yl-1,3-dioxane?
The InChIKey is PFHZJEYVVNOMPA-RZLMPFBPSA-N. The full InChI is InChI=1S/C16H22O4S/c1-12(2)16-13(3)15(19-11-20-16)9-10-21(17,18)14-7-5-4-6-8-14/h4-10,12-13,15-16H,11H2,1-3H3/b10-9+/t13-,15?,16-/m0/s1.
What are the key properties of (5R,6S)-4-[(E)-2-(benzenesulfonyl)ethenyl]-5-methyl-6-propan-2-yl-1,3-dioxane?
(5R,6S)-4-[(E)-2-(benzenesulfonyl)ethenyl]-5-methyl-6-propan-2-yl-1,3-dioxane has a molecular weight of 310.41 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-4-[(E)-2-(benzenesulfonyl)ethenyl]-5-methyl-6-propan-2-yl-1,3-dioxane is sourced from PubChem (CID 134936778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).