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-[(2S,3S,4R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(hydroxymethyl)-4-methyloxolan-2-yl]acetate

C38H58O13S — CID 159807635

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-[(2S,3S,4R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(hydroxymethyl)-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;ethyl 2-[(2S,3S,4R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(hydroxymethyl)-4-methyloxolan-2-yl]acetate (PubChem CID 159807635) has the molecular formula C38H58O13S and a molecular weight of 754.94 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;ethyl 2-[(2S,3S,4R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(hydroxymethyl)-4-methyloxolan-2-yl]acetate.

Molecular Properties

• Compound Name: 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-[(2S,3S,4R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(hydroxymethyl)-4-methyloxolan-2-yl]acetate
• PubChem CID: 159807635
• Molecular Formula: C38H58O13S
• Molecular Weight: 754.94 g/mol
• Exact Mass: 754.36
• IUPAC Name: 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-[(2S,3S,4R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(hydroxymethyl)-4-methyloxolan-2-yl]acetate
• SMILES: CCOC(=O)CC1OC([C@H]2COC(C)(C)O2)[C@H](C)[C@H]1C(OC(C)=O)Sc1ccccc1.CCOC(=O)C[C@@H]1OC([C@H]2COC(C)(C)O2)[C@H](C)[C@H]1CO
• InChI: InChI=1S/C23H32O7S.C15H26O6/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;1-5-18-13(17)6-11-10(7-16)9(2)14(20-11)12-8-19-15(3,4)21-12/h7-11,14,17-18,20-22H,6,12-13H2,1-5H3;9-12,14,16H,5-8H2,1-4H3/t14-,17?,18-,20-,21?,22?;9-,10-,11+,12-,14?/m11/s1
• InChIKey: NKPJMHDPVMKYGE-BYOYMGHESA-N
• XLogP: 4.90
• TPSA: 154.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.94
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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;ethyl 2-[(2S,3S,4R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(hydroxymethyl)-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;ethyl 2-[(2S,3S,4R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(hydroxymethyl)-4-methyloxolan-2-yl]acetate (CID 159807635) is 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-[(2S,3S,4R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(hydroxymethyl)-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;ethyl 2-[(2S,3S,4R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(hydroxymethyl)-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;ethyl 2-[(2S,3S,4R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(hydroxymethyl)-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.CCOC(=O)C[C@@H]1OC([C@H]2COC(C)(C)O2)[C@H](C)[C@H]1CO.

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;ethyl 2-[(2S,3S,4R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(hydroxymethyl)-4-methyloxolan-2-yl]acetate?

The InChIKey is NKPJMHDPVMKYGE-BYOYMGHESA-N. The full InChI is InChI=1S/C23H32O7S.C15H26O6/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;1-5-18-13(17)6-11-10(7-16)9(2)14(20-11)12-8-19-15(3,4)21-12/h7-11,14,17-18,20-22H,6,12-13H2,1-5H3;9-12,14,16H,5-8H2,1-4H3/t14-,17?,18-,20-,21?,22?;9-,10-,11+,12-,14?/m11/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-[(2S,3S,4R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(hydroxymethyl)-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;ethyl 2-[(2S,3S,4R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(hydroxymethyl)-4-methyloxolan-2-yl]acetate has a molecular weight of 754.94 g/mol, XLogP of 4.90, 13 rotatable bonds, 1 hydrogen bond donors, and 14 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;ethyl 2-[(2S,3S,4R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(hydroxymethyl)-4-methyloxolan-2-yl]acetate is sourced from PubChem (CID 159807635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).