benzyl 2-benzyl-3-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-1-oxopropan-2-yl]sulfonylpropanoate

C26H32O8S — CID 139609422

IUPACbenzyl 2-benzyl-3-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-1-oxopropan-2-yl]sulfonylpropanoate
SMILESCC(C(=O)OCC1COC(C)(C)O1)S(=O)(=O)CC(Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C26H32O8S/c1-19(24(27)32-16-23-17-33-26(2,3)34-23)35(29,30)18-22(14-20-10-6-4-7-11-20)25(28)31-15-21-12-8-5-9-13-21/h4-13,19,22-23H,14-18H2,1-3H3
InChIKeyNSFNEIVIDOHBJI-UHFFFAOYSA-N
MW504.60 g/mol
LogP3.09
Rot. Bonds11

About benzyl 2-benzyl-3-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-1-oxopropan-2-yl]sulfonylpropanoate

benzyl 2-benzyl-3-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-1-oxopropan-2-yl]sulfonylpropanoate (PubChem CID 139609422) has the molecular formula C26H32O8S and a molecular weight of 504.60 g/mol. Its IUPAC name is benzyl 2-benzyl-3-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-1-oxopropan-2-yl]sulfonylpropanoate.

Molecular Properties

Compound Namebenzyl 2-benzyl-3-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-1-oxopropan-2-yl]sulfonylpropanoate
PubChem CID139609422
Molecular FormulaC26H32O8S
Molecular Weight504.60 g/mol
Exact Mass504.18
IUPAC Namebenzyl 2-benzyl-3-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-1-oxopropan-2-yl]sulfonylpropanoate
SMILESCC(C(=O)OCC1COC(C)(C)O1)S(=O)(=O)CC(Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C26H32O8S/c1-19(24(27)32-16-23-17-33-26(2,3)34-23)35(29,30)18-22(14-20-10-6-4-7-11-20)25(28)31-15-21-12-8-5-9-13-21/h4-13,19,22-23H,14-18H2,1-3H3
InChIKeyNSFNEIVIDOHBJI-UHFFFAOYSA-N
XLogP3.09
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.60
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

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benzyl (2S)-6-[(2S,3S,5S)-5-(benzenesulfonyl)-3-methyloxolan-2-yl]-2-methylhexanoate
CID 11362788
methyl (E,2S,5R,6R)-2-butyl-6-methylsulfonyloxy-5,7-bis(phenylmethoxy)hept-3-enoate
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4-(Benzenesulfonyl)-5-phenyloxolan-2-one
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methyl (2S)-3-[(1R,3R,3aR,4R,7aR)-3-[(1S)-1-(benzenesulfonyl)ethyl]-7-methyl-4-propan-2-yl-1,3,3a,4,5,7a-hexahydro-2-benzofuran-1-yl]-2-methyl-2-phenylmethoxypropanoate
CID 16079527
benzyl (2S,3R)-3-octyl-1,1-dioxothiane-2-carboxylate
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CID 134842749
(4R,5R)-4-[(2S)-1-(benzenesulfonyl)but-3-en-2-yl]-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolane
CID 134844704
ethyl (E,4S)-5-(benzenesulfonyl)-4-[(4R,5R)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]pent-2-enoate
CID 134844705
methyl (3R)-3-[(6S)-6-methyloxan-2-yl]oxy-2-methylsulfonyl-3-phenylpropanoate
CID 135001069
ethyl (3R)-3-[(6S)-6-methyloxan-2-yl]oxy-2-methylsulfonyl-3-phenylpropanoate
CID 135001070

Frequently Asked Questions

What is the IUPAC name of benzyl 2-benzyl-3-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-1-oxopropan-2-yl]sulfonylpropanoate?
The IUPAC name of benzyl 2-benzyl-3-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-1-oxopropan-2-yl]sulfonylpropanoate (CID 139609422) is benzyl 2-benzyl-3-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-1-oxopropan-2-yl]sulfonylpropanoate.
What is the SMILES notation for benzyl 2-benzyl-3-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-1-oxopropan-2-yl]sulfonylpropanoate?
The canonical SMILES for benzyl 2-benzyl-3-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-1-oxopropan-2-yl]sulfonylpropanoate is CC(C(=O)OCC1COC(C)(C)O1)S(=O)(=O)CC(Cc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-benzyl-3-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-1-oxopropan-2-yl]sulfonylpropanoate?
The InChIKey is NSFNEIVIDOHBJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32O8S/c1-19(24(27)32-16-23-17-33-26(2,3)34-23)35(29,30)18-22(14-20-10-6-4-7-11-20)25(28)31-15-21-12-8-5-9-13-21/h4-13,19,22-23H,14-18H2,1-3H3.
What are the key properties of benzyl 2-benzyl-3-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-1-oxopropan-2-yl]sulfonylpropanoate?
benzyl 2-benzyl-3-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-1-oxopropan-2-yl]sulfonylpropanoate has a molecular weight of 504.60 g/mol, XLogP of 3.09, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-benzyl-3-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-1-oxopropan-2-yl]sulfonylpropanoate is sourced from PubChem (CID 139609422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).