ditert-butyl 2-[2-[[(3aS,4R,6S,7R,7aS)-6-ethylsulfanyl-4-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]ethyl]propanedioate

C24H42O9S — CID 67644514

IUPACditert-butyl 2-[2-[[(3aS,4R,6S,7R,7aS)-6-ethylsulfanyl-4-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]ethyl]propanedioate
SMILESCCS[C@@H]1O[C@H](CO)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCCC(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C24H42O9S/c1-10-34-21-18(17-16(15(13-25)29-21)30-24(8,9)31-17)28-12-11-14(19(26)32-22(2,3)4)20(27)33-23(5,6)7/h14-18,21,25H,10-13H2,1-9H3/t15-,16+,17+,18-,21+/m1/s1
InChIKeyDCFNFNODANQRIJ-GFZGVUQPSA-N
MW506.66 g/mol
LogP3.05
Rot. Bonds9

About ditert-butyl 2-[2-[[(3aS,4R,6S,7R,7aS)-6-ethylsulfanyl-4-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]ethyl]propanedioate

ditert-butyl 2-[2-[[(3aS,4R,6S,7R,7aS)-6-ethylsulfanyl-4-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]ethyl]propanedioate (PubChem CID 67644514) has the molecular formula C24H42O9S and a molecular weight of 506.66 g/mol. Its IUPAC name is ditert-butyl 2-[2-[[(3aS,4R,6S,7R,7aS)-6-ethylsulfanyl-4-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]ethyl]propanedioate.

Molecular Properties

Compound Nameditert-butyl 2-[2-[[(3aS,4R,6S,7R,7aS)-6-ethylsulfanyl-4-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]ethyl]propanedioate
PubChem CID67644514
Molecular FormulaC24H42O9S
Molecular Weight506.66 g/mol
Exact Mass506.25
IUPAC Nameditert-butyl 2-[2-[[(3aS,4R,6S,7R,7aS)-6-ethylsulfanyl-4-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]ethyl]propanedioate
SMILESCCS[C@@H]1O[C@H](CO)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCCC(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C24H42O9S/c1-10-34-21-18(17-16(15(13-25)29-21)30-24(8,9)31-17)28-12-11-14(19(26)32-22(2,3)4)20(27)33-23(5,6)7/h14-18,21,25H,10-13H2,1-9H3/t15-,16+,17+,18-,21+/m1/s1
InChIKeyDCFNFNODANQRIJ-GFZGVUQPSA-N
XLogP3.05
TPSA109.75 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.66
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ditert-butyl 2-[2-[[(3aS,4R,6S,7R,7aS)-6-ethylsulfanyl-4-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]ethyl]propanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-[2-[[(3aS,4R,6S,7R,7aS)-6-ethylsulfanyl-4-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]ethyl]propanedioate?
The IUPAC name of ditert-butyl 2-[2-[[(3aS,4R,6S,7R,7aS)-6-ethylsulfanyl-4-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]ethyl]propanedioate (CID 67644514) is ditert-butyl 2-[2-[[(3aS,4R,6S,7R,7aS)-6-ethylsulfanyl-4-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]ethyl]propanedioate.
What is the SMILES notation for ditert-butyl 2-[2-[[(3aS,4R,6S,7R,7aS)-6-ethylsulfanyl-4-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]ethyl]propanedioate?
The canonical SMILES for ditert-butyl 2-[2-[[(3aS,4R,6S,7R,7aS)-6-ethylsulfanyl-4-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]ethyl]propanedioate is CCS[C@@H]1O[C@H](CO)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCCC(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 2-[2-[[(3aS,4R,6S,7R,7aS)-6-ethylsulfanyl-4-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]ethyl]propanedioate?
The InChIKey is DCFNFNODANQRIJ-GFZGVUQPSA-N. The full InChI is InChI=1S/C24H42O9S/c1-10-34-21-18(17-16(15(13-25)29-21)30-24(8,9)31-17)28-12-11-14(19(26)32-22(2,3)4)20(27)33-23(5,6)7/h14-18,21,25H,10-13H2,1-9H3/t15-,16+,17+,18-,21+/m1/s1.
What are the key properties of ditert-butyl 2-[2-[[(3aS,4R,6S,7R,7aS)-6-ethylsulfanyl-4-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]ethyl]propanedioate?
ditert-butyl 2-[2-[[(3aS,4R,6S,7R,7aS)-6-ethylsulfanyl-4-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]ethyl]propanedioate has a molecular weight of 506.66 g/mol, XLogP of 3.05, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-[2-[[(3aS,4R,6S,7R,7aS)-6-ethylsulfanyl-4-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]ethyl]propanedioate is sourced from PubChem (CID 67644514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).