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

C27H34O8S — CID 54081699

IUPACbenzyl 2-benzyl-3-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-methyl-1-oxopropan-2-yl]sulfonylpropanoate
SMILESCC1(C)OCC(COC(=O)C(C)(C)S(=O)(=O)CC(Cc2ccccc2)C(=O)OCc2ccccc2)O1
InChIInChI=1S/C27H34O8S/c1-26(2,25(29)33-17-23-18-34-27(3,4)35-23)36(30,31)19-22(15-20-11-7-5-8-12-20)24(28)32-16-21-13-9-6-10-14-21/h5-14,22-23H,15-19H2,1-4H3
InChIKeyMNOQPKHDOKLVOF-UHFFFAOYSA-N
MW518.63 g/mol
LogP3.48
Rot. Bonds11

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

benzyl 2-benzyl-3-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-methyl-1-oxopropan-2-yl]sulfonylpropanoate (PubChem CID 54081699) has the molecular formula C27H34O8S and a molecular weight of 518.63 g/mol. Its IUPAC name is benzyl 2-benzyl-3-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-methyl-1-oxopropan-2-yl]sulfonylpropanoate.

Molecular Properties

Compound Namebenzyl 2-benzyl-3-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-methyl-1-oxopropan-2-yl]sulfonylpropanoate
PubChem CID54081699
Molecular FormulaC27H34O8S
Molecular Weight518.63 g/mol
Exact Mass518.20
IUPAC Namebenzyl 2-benzyl-3-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-methyl-1-oxopropan-2-yl]sulfonylpropanoate
SMILESCC1(C)OCC(COC(=O)C(C)(C)S(=O)(=O)CC(Cc2ccccc2)C(=O)OCc2ccccc2)O1
InChIInChI=1S/C27H34O8S/c1-26(2,25(29)33-17-23-18-34-27(3,4)35-23)36(30,31)19-22(15-20-11-7-5-8-12-20)24(28)32-16-21-13-9-6-10-14-21/h5-14,22-23H,15-19H2,1-4H3
InChIKeyMNOQPKHDOKLVOF-UHFFFAOYSA-N
XLogP3.48
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.63
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1,1-Dioxidotetrahydrothiene-3,4-diyl dibenzoate
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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
CID 101497186
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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]-2-methyl-1-oxopropan-2-yl]sulfonylpropanoate?
The IUPAC name of benzyl 2-benzyl-3-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-methyl-1-oxopropan-2-yl]sulfonylpropanoate (CID 54081699) is benzyl 2-benzyl-3-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-methyl-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]-2-methyl-1-oxopropan-2-yl]sulfonylpropanoate?
The canonical SMILES for benzyl 2-benzyl-3-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-methyl-1-oxopropan-2-yl]sulfonylpropanoate is CC1(C)OCC(COC(=O)C(C)(C)S(=O)(=O)CC(Cc2ccccc2)C(=O)OCc2ccccc2)O1.
What is the InChIKey of benzyl 2-benzyl-3-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-methyl-1-oxopropan-2-yl]sulfonylpropanoate?
The InChIKey is MNOQPKHDOKLVOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34O8S/c1-26(2,25(29)33-17-23-18-34-27(3,4)35-23)36(30,31)19-22(15-20-11-7-5-8-12-20)24(28)32-16-21-13-9-6-10-14-21/h5-14,22-23H,15-19H2,1-4H3.
What are the key properties of benzyl 2-benzyl-3-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-methyl-1-oxopropan-2-yl]sulfonylpropanoate?
benzyl 2-benzyl-3-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-methyl-1-oxopropan-2-yl]sulfonylpropanoate has a molecular weight of 518.63 g/mol, XLogP of 3.48, 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]-2-methyl-1-oxopropan-2-yl]sulfonylpropanoate is sourced from PubChem (CID 54081699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).