(4S,5S)-4-[(2R)-1-(benzenesulfonyl)propan-2-yl]-5-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2,2-dimethyl-1,3-dioxolane

C25H34O6S — CID 11016031

IUPAC(4S,5S)-4-[(2R)-1-(benzenesulfonyl)propan-2-yl]-5-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2,2-dimethyl-1,3-dioxolane
SMILESCOc1ccc(COC[C@H](C)[C@@H]2OC(C)(C)O[C@H]2[C@@H](C)CS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C25H34O6S/c1-18(15-29-16-20-11-13-21(28-5)14-12-20)23-24(31-25(3,4)30-23)19(2)17-32(26,27)22-9-7-6-8-10-22/h6-14,18-19,23-24H,15-17H2,1-5H3/t18-,19-,23-,24-/m0/s1
InChIKeySMPYTDIGCLIRHI-WJNSRDFLSA-N
MW462.61 g/mol
LogP4.48
Rot. Bonds10

About (4S,5S)-4-[(2R)-1-(benzenesulfonyl)propan-2-yl]-5-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2,2-dimethyl-1,3-dioxolane

(4S,5S)-4-[(2R)-1-(benzenesulfonyl)propan-2-yl]-5-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2,2-dimethyl-1,3-dioxolane (PubChem CID 11016031) has the molecular formula C25H34O6S and a molecular weight of 462.61 g/mol. Its IUPAC name is (4S,5S)-4-[(2R)-1-(benzenesulfonyl)propan-2-yl]-5-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2,2-dimethyl-1,3-dioxolane.

Molecular Properties

Compound Name(4S,5S)-4-[(2R)-1-(benzenesulfonyl)propan-2-yl]-5-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2,2-dimethyl-1,3-dioxolane
PubChem CID11016031
Molecular FormulaC25H34O6S
Molecular Weight462.61 g/mol
Exact Mass462.21
IUPAC Name(4S,5S)-4-[(2R)-1-(benzenesulfonyl)propan-2-yl]-5-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2,2-dimethyl-1,3-dioxolane
SMILESCOc1ccc(COC[C@H](C)[C@@H]2OC(C)(C)O[C@H]2[C@@H](C)CS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C25H34O6S/c1-18(15-29-16-20-11-13-21(28-5)14-12-20)23-24(31-25(3,4)30-23)19(2)17-32(26,27)22-9-7-6-8-10-22/h6-14,18-19,23-24H,15-17H2,1-5H3/t18-,19-,23-,24-/m0/s1
InChIKeySMPYTDIGCLIRHI-WJNSRDFLSA-N
XLogP4.48
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.61
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4S,5S)-4-[(2R)-1-(benzenesulfonyl)propan-2-yl]-5-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2,2-dimethyl-1,3-dioxolane with MolForge

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Launch Full Analysis

Related Compounds

1-[[(2S)-3-(benzenesulfonyl)-2-methylpropoxy]methyl]-4-methoxybenzene
CID 10903767
(4S,5S)-4-[(Z,2S,5S)-6-[(4-methoxyphenyl)methoxy]-5-methylhex-3-en-2-yl]-5-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2,2-dimethyl-1,3-dioxolane
CID 10874918
(2S)-2-[(4S,5S,6R)-6-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]pentan-3-ol
CID 11315402
ethyl (E,2R,5R)-5-hydroxy-5-[(4R,5R)-5-[(2R)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dimethylpent-3-enoate
CID 102350335
(2R)-2-[(4S,5R,6S)-6-[(2S,4R)-5-[(4-methoxyphenyl)methoxy]-4-methylpentan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propanoic acid
CID 11502718
(E)-3-[(4R,5S)-4-[(2R)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]-2-methylprop-2-en-1-ol
CID 11382948
(2R)-1-benzylsulfonyl-3-[(4-methoxyphenyl)methoxy]propan-2-ol
CID 6977010
1-[2-(benzenesulfonylmethyl)prop-2-enoxymethyl]-4-methoxybenzene
CID 10592693
(2S,3R,5Z,7R,8S)-3-[(4-methoxyphenyl)methoxy]-5,7-dimethyl-8-[(2R)-1-phenylmethoxypropan-2-yl]-3,4,7,8-tetrahydro-2H-oxocine-2-carbaldehyde
CID 24796955
(3aR,5R,6S,6aR)-5-[(1R)-2-[(4-methoxyphenyl)methoxy]-1-phenylmethoxyethyl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 11813327
(3aR,5R,6S,6aR)-6-[(4-methoxyphenyl)methoxy]-5-[(1R)-1-[(4-methoxyphenyl)methoxy]-2-phenylmethoxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 11071701
(3S)-3-[(2S)-2-[(4-methoxyphenyl)methoxy]propyl]-2,2-dimethyloxirane
CID 102348878

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-[(2R)-1-(benzenesulfonyl)propan-2-yl]-5-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2,2-dimethyl-1,3-dioxolane?
The IUPAC name of (4S,5S)-4-[(2R)-1-(benzenesulfonyl)propan-2-yl]-5-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2,2-dimethyl-1,3-dioxolane (CID 11016031) is (4S,5S)-4-[(2R)-1-(benzenesulfonyl)propan-2-yl]-5-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2,2-dimethyl-1,3-dioxolane.
What is the SMILES notation for (4S,5S)-4-[(2R)-1-(benzenesulfonyl)propan-2-yl]-5-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2,2-dimethyl-1,3-dioxolane?
The canonical SMILES for (4S,5S)-4-[(2R)-1-(benzenesulfonyl)propan-2-yl]-5-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2,2-dimethyl-1,3-dioxolane is COc1ccc(COC[C@H](C)[C@@H]2OC(C)(C)O[C@H]2[C@@H](C)CS(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of (4S,5S)-4-[(2R)-1-(benzenesulfonyl)propan-2-yl]-5-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2,2-dimethyl-1,3-dioxolane?
The InChIKey is SMPYTDIGCLIRHI-WJNSRDFLSA-N. The full InChI is InChI=1S/C25H34O6S/c1-18(15-29-16-20-11-13-21(28-5)14-12-20)23-24(31-25(3,4)30-23)19(2)17-32(26,27)22-9-7-6-8-10-22/h6-14,18-19,23-24H,15-17H2,1-5H3/t18-,19-,23-,24-/m0/s1.
What are the key properties of (4S,5S)-4-[(2R)-1-(benzenesulfonyl)propan-2-yl]-5-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2,2-dimethyl-1,3-dioxolane?
(4S,5S)-4-[(2R)-1-(benzenesulfonyl)propan-2-yl]-5-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2,2-dimethyl-1,3-dioxolane has a molecular weight of 462.61 g/mol, XLogP of 4.48, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4-[(2R)-1-(benzenesulfonyl)propan-2-yl]-5-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2,2-dimethyl-1,3-dioxolane is sourced from PubChem (CID 11016031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).