2-(benzenesulfinyl)-3-[(4S,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]-1-[(4R,6R)-2,2-dimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]propan-1-one

C33H44O7S — CID 10507544

IUPAC2-(benzenesulfinyl)-3-[(4S,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]-1-[(4R,6R)-2,2-dimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]propan-1-one
SMILESC=CC[C@@H]1C[C@H](C(=O)C(C[C@@H]2C[C@H](CCOCc3ccccc3)OC(C)(C)O2)S(=O)c2ccccc2)OC(C)(C)O1
InChIInChI=1S/C33H44O7S/c1-6-13-25-21-29(40-33(4,5)37-25)31(34)30(41(35)28-16-11-8-12-17-28)22-27-20-26(38-32(2,3)39-27)18-19-36-23-24-14-9-7-10-15-24/h6-12,14-17,25-27,29-30H,1,13,18-23H2,2-5H3/t25-,26+,27+,29-,30?,41?/m1/s1
InChIKeyYRWOMSOXOBDBLS-SCGIFZTBSA-N
MW584.78 g/mol
LogP6.13
Rot. Bonds13

About 2-(benzenesulfinyl)-3-[(4S,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]-1-[(4R,6R)-2,2-dimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]propan-1-one

2-(benzenesulfinyl)-3-[(4S,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]-1-[(4R,6R)-2,2-dimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]propan-1-one (PubChem CID 10507544) has the molecular formula C33H44O7S and a molecular weight of 584.78 g/mol. Its IUPAC name is 2-(benzenesulfinyl)-3-[(4S,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]-1-[(4R,6R)-2,2-dimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]propan-1-one.

Molecular Properties

Compound Name2-(benzenesulfinyl)-3-[(4S,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]-1-[(4R,6R)-2,2-dimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]propan-1-one
PubChem CID10507544
Molecular FormulaC33H44O7S
Molecular Weight584.78 g/mol
Exact Mass584.28
IUPAC Name2-(benzenesulfinyl)-3-[(4S,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]-1-[(4R,6R)-2,2-dimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]propan-1-one
SMILESC=CC[C@@H]1C[C@H](C(=O)C(C[C@@H]2C[C@H](CCOCc3ccccc3)OC(C)(C)O2)S(=O)c2ccccc2)OC(C)(C)O1
InChIInChI=1S/C33H44O7S/c1-6-13-25-21-29(40-33(4,5)37-25)31(34)30(41(35)28-16-11-8-12-17-28)22-27-20-26(38-32(2,3)39-27)18-19-36-23-24-14-9-7-10-15-24/h6-12,14-17,25-27,29-30H,1,13,18-23H2,2-5H3/t25-,26+,27+,29-,30?,41?/m1/s1
InChIKeyYRWOMSOXOBDBLS-SCGIFZTBSA-N
XLogP6.13
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.78
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-(benzenesulfinyl)-3-[(4S,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]-1-[(4R,6R)-2,2-dimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]propan-1-one with MolForge

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Related Compounds

S-ethyl (2R,3S,4S,5R,6S)-3-(methoxymethoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carbothioate
CID 134918116
2-Methyl-6-[2-methyl-6-(2-methyl-4-phenylmethoxy-6-phenylsulfanyloxan-3-yl)oxy-4-phenylmethoxyoxan-3-yl]oxyoxan-3-one
CID 59942033
benzyl (2R,4S)-4-acetyloxy-2-phenylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 172182639
(4S,6R,11R)-11-[(E,4S)-5-(benzenesulfonyl)-2,4-dimethylpent-1-enyl]-4-[(2S)-but-3-en-2-yl]-2,2-dimethyl-1,3,7-trioxaspiro[5.5]undecan-9-one
CID 9983053
(4S,6S)-2,2-dimethyl-4-[[(R)-(4-methylphenyl)sulfinyl]methyl]-6-(2-phenylmethoxyethyl)-1,3-dioxane
CID 10549117
(4S,6S)-4-[2-(benzenesulfinyl)ethyl]-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxane
CID 10573188
(2R,6R)-2-(benzenesulfonylmethyl)-6-phenyloxan-3-one
CID 10616424
1-[(R)-(4-methylphenyl)sulfinyl]-6-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)-5-phenylmethoxyhexan-2-one
CID 10816670
(2S,6R)-2-(benzenesulfonylmethyl)-6-phenyloxan-3-one
CID 10853895
(2S,5S,6S)-6-methoxy-5-[(2S,3S,6S)-2-methoxy-6-methyl-5-oxo-6-phenyloxan-3-yl]sulfanyl-2-methyl-2-phenyloxan-3-one
CID 10874363
S-[3-[3-[(2R)-2-(oxan-2-yloxy)-2-phenylacetyl]sulfanylpropylsulfinylsulfanyl]propyl] (2R)-2-(oxan-2-yloxy)-2-phenylethanethioate
CID 10952477
[(E,4S)-4-[1-(benzenesulfonyl)-2-oxononan-3-yl]oxy-6-phenylmethoxyhex-2-enyl] ethyl carbonate
CID 10962869

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfinyl)-3-[(4S,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]-1-[(4R,6R)-2,2-dimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]propan-1-one?
The IUPAC name of 2-(benzenesulfinyl)-3-[(4S,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]-1-[(4R,6R)-2,2-dimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]propan-1-one (CID 10507544) is 2-(benzenesulfinyl)-3-[(4S,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]-1-[(4R,6R)-2,2-dimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]propan-1-one.
What is the SMILES notation for 2-(benzenesulfinyl)-3-[(4S,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]-1-[(4R,6R)-2,2-dimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]propan-1-one?
The canonical SMILES for 2-(benzenesulfinyl)-3-[(4S,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]-1-[(4R,6R)-2,2-dimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]propan-1-one is C=CC[C@@H]1C[C@H](C(=O)C(C[C@@H]2C[C@H](CCOCc3ccccc3)OC(C)(C)O2)S(=O)c2ccccc2)OC(C)(C)O1.
What is the InChIKey of 2-(benzenesulfinyl)-3-[(4S,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]-1-[(4R,6R)-2,2-dimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]propan-1-one?
The InChIKey is YRWOMSOXOBDBLS-SCGIFZTBSA-N. The full InChI is InChI=1S/C33H44O7S/c1-6-13-25-21-29(40-33(4,5)37-25)31(34)30(41(35)28-16-11-8-12-17-28)22-27-20-26(38-32(2,3)39-27)18-19-36-23-24-14-9-7-10-15-24/h6-12,14-17,25-27,29-30H,1,13,18-23H2,2-5H3/t25-,26+,27+,29-,30?,41?/m1/s1.
What are the key properties of 2-(benzenesulfinyl)-3-[(4S,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]-1-[(4R,6R)-2,2-dimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]propan-1-one?
2-(benzenesulfinyl)-3-[(4S,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]-1-[(4R,6R)-2,2-dimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]propan-1-one has a molecular weight of 584.78 g/mol, XLogP of 6.13, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfinyl)-3-[(4S,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]-1-[(4R,6R)-2,2-dimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]propan-1-one is sourced from PubChem (CID 10507544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).