ethyl 2-[(3R,4R)-3-[acetyloxy(phenylsulfanyl)methyl]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyloxolan-2-yl]acetate

C23H32O7S — CID 59916237

IUPACethyl 2-[(3R,4R)-3-[acetyloxy(phenylsulfanyl)methyl]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyloxolan-2-yl]acetate
SMILESCCOC(=O)CC1OC([C@H]2COC(C)(C)O2)[C@H](C)[C@H]1C(OC(C)=O)Sc1ccccc1
InChIInChI=1S/C23H32O7S/c1-6-26-19(25)12-17-20(14(2)21(29-17)18-13-27-23(4,5)30-18)22(28-15(3)24)31-16-10-8-7-9-11-16/h7-11,14,17-18,20-22H,6,12-13H2,1-5H3/t14-,17?,18-,20-,21?,22?/m1/s1
InChIKeyNEXAACSTNHMQCH-BQLRCRJWSA-N
MW452.57 g/mol
LogP3.79
Rot. Bonds8

About ethyl 2-[(3R,4R)-3-[acetyloxy(phenylsulfanyl)methyl]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyloxolan-2-yl]acetate

ethyl 2-[(3R,4R)-3-[acetyloxy(phenylsulfanyl)methyl]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyloxolan-2-yl]acetate (PubChem CID 59916237) has the molecular formula C23H32O7S and a molecular weight of 452.57 g/mol. Its IUPAC name is ethyl 2-[(3R,4R)-3-[acetyloxy(phenylsulfanyl)methyl]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyloxolan-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3R,4R)-3-[acetyloxy(phenylsulfanyl)methyl]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyloxolan-2-yl]acetate
PubChem CID59916237
Molecular FormulaC23H32O7S
Molecular Weight452.57 g/mol
Exact Mass452.19
IUPAC Nameethyl 2-[(3R,4R)-3-[acetyloxy(phenylsulfanyl)methyl]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyloxolan-2-yl]acetate
SMILESCCOC(=O)CC1OC([C@H]2COC(C)(C)O2)[C@H](C)[C@H]1C(OC(C)=O)Sc1ccccc1
InChIInChI=1S/C23H32O7S/c1-6-26-19(25)12-17-20(14(2)21(29-17)18-13-27-23(4,5)30-18)22(28-15(3)24)31-16-10-8-7-9-11-16/h7-11,14,17-18,20-22H,6,12-13H2,1-5H3/t14-,17?,18-,20-,21?,22?/m1/s1
InChIKeyNEXAACSTNHMQCH-BQLRCRJWSA-N
XLogP3.79
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.57
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(2R,3R,4S)-5-oxo-4-phenylsulfanyl-2-propyloxolan-3-yl]acetate
CID 11150978
Dimethyl 9-(phenylsulfanylmethyl)-1,4-dioxaspiro[4.4]nonane-7,7-dicarboxylate
CID 102072633
2-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methoxyoxolan-2-yl]acetaldehyde
CID 102418613
(3aS,5S,7S,7aR)-5-[(2R)-2-methyl-5-oxooxolan-2-yl]-7-[(2R)-6-oxoheptan-2-yl]-3-(phenylsulfanylmethyl)-3,3a,4,5,7,7a-hexahydrofuro[2,3-c]pyran-2-one
CID 394129
[(1S,3R,5R,8E,13S,14R,15R)-5,9,13-trimethyl-17-oxo-18-(phenylsulfanylmethyl)-4,16-dioxatricyclo[13.3.0.03,5]octadec-8-en-14-yl] acetate
CID 45029453
(5R)-5-[(1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-3-phenylsulfanyloxolan-2-one
CID 134872586
(3R,3aR,4S,6aR)-3-methyl-4-octyl-3-phenylsulfanyl-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione
CID 10547564
(3R,3aS,4R,6aS)-3-methyl-3-phenylsulfanyl-4-tridecyl-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione
CID 10551373
methyl 2-[(2S,3S,4R)-4-methyl-2-octyl-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate
CID 10572613
4-[4-(Benzenesulfinylmethyl)-5-ethyl-3-methyloxolan-2-yl]-2,2-dimethyl-1,3-dioxolane
CID 18716217
4-[5-Ethyl-3-methyl-4-(phenylsulfanylmethyl)oxolan-2-yl]-2,2-dimethyl-1,3-dioxolane
CID 18716219
Actinium;[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-ethyl-4-methyloxolan-3-yl]-phenylsulfanylmethanol
CID 18716221

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3R,4R)-3-[acetyloxy(phenylsulfanyl)methyl]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyloxolan-2-yl]acetate?
The IUPAC name of ethyl 2-[(3R,4R)-3-[acetyloxy(phenylsulfanyl)methyl]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyloxolan-2-yl]acetate (CID 59916237) is ethyl 2-[(3R,4R)-3-[acetyloxy(phenylsulfanyl)methyl]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyloxolan-2-yl]acetate.
What is the SMILES notation for ethyl 2-[(3R,4R)-3-[acetyloxy(phenylsulfanyl)methyl]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyloxolan-2-yl]acetate?
The canonical SMILES for ethyl 2-[(3R,4R)-3-[acetyloxy(phenylsulfanyl)methyl]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyloxolan-2-yl]acetate is CCOC(=O)CC1OC([C@H]2COC(C)(C)O2)[C@H](C)[C@H]1C(OC(C)=O)Sc1ccccc1.
What is the InChIKey of ethyl 2-[(3R,4R)-3-[acetyloxy(phenylsulfanyl)methyl]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyloxolan-2-yl]acetate?
The InChIKey is NEXAACSTNHMQCH-BQLRCRJWSA-N. The full InChI is InChI=1S/C23H32O7S/c1-6-26-19(25)12-17-20(14(2)21(29-17)18-13-27-23(4,5)30-18)22(28-15(3)24)31-16-10-8-7-9-11-16/h7-11,14,17-18,20-22H,6,12-13H2,1-5H3/t14-,17?,18-,20-,21?,22?/m1/s1.
What are the key properties of ethyl 2-[(3R,4R)-3-[acetyloxy(phenylsulfanyl)methyl]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyloxolan-2-yl]acetate?
ethyl 2-[(3R,4R)-3-[acetyloxy(phenylsulfanyl)methyl]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyloxolan-2-yl]acetate has a molecular weight of 452.57 g/mol, XLogP of 3.79, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3R,4R)-3-[acetyloxy(phenylsulfanyl)methyl]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyloxolan-2-yl]acetate is sourced from PubChem (CID 59916237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).