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

C19H26O6S — CID 134916300

IUPAC[[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylsulfanylmethyl] acetate
SMILESCC(=O)OC(Sc1ccccc1)[C@@H]1OC(C)(C)O[C@@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C19H26O6S/c1-12(20)22-17(26-13-9-7-6-8-10-13)16-15(24-19(4,5)25-16)14-11-21-18(2,3)23-14/h6-10,14-17H,11H2,1-5H3/t14-,15-,16-,17?/m1/s1
InChIKeyDBAGTPDLWZTNHB-HJNZIYBASA-N
MW382.48 g/mol
LogP3.34
Rot. Bonds5

About [[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylsulfanylmethyl] acetate

[[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylsulfanylmethyl] acetate (PubChem CID 134916300) has the molecular formula C19H26O6S and a molecular weight of 382.48 g/mol. Its IUPAC name is [[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylsulfanylmethyl] acetate.

Molecular Properties

Compound Name[[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylsulfanylmethyl] acetate
PubChem CID134916300
Molecular FormulaC19H26O6S
Molecular Weight382.48 g/mol
Exact Mass382.15
IUPAC Name[[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylsulfanylmethyl] acetate
SMILESCC(=O)OC(Sc1ccccc1)[C@@H]1OC(C)(C)O[C@@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C19H26O6S/c1-12(20)22-17(26-13-9-7-6-8-10-13)16-15(24-19(4,5)25-16)14-11-21-18(2,3)23-14/h6-10,14-17H,11H2,1-5H3/t14-,15-,16-,17?/m1/s1
InChIKeyDBAGTPDLWZTNHB-HJNZIYBASA-N
XLogP3.34
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-N-[(1S,2R)-1-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-hydroxypent-4-en-2-yl]acetamide
CID 102374464
1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxy-2-phenylsulfanylethanone
CID 14168824
[(3aS,4S,6S,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] benzoate
CID 97302276
[6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] benzoate
CID 570543
(Z)-3-acetyloxy-3-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-ethoxy-1-hydroxyprop-1-ene-2-diazonium
CID 11783993
tert-butyl-[(S)-[(4S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-(3-methyl-1,3-thiazolidin-2-yl)methoxy]-diphenylsilane
CID 10555101
(E,4S,5R)-5-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5-bis(phenylmethoxy)pent-2-enal
CID 10074545
[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 2-phenylacetate
CID 101174251
(2S)-2-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 132516469
methyl (2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetate
CID 11223436
(3R)-1-[(4R,5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-3-phenylbutan-1-one
CID 101060939
(R)-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-(4-ethenylphenyl)methanol
CID 100946832

Frequently Asked Questions

What is the IUPAC name of [[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylsulfanylmethyl] acetate?
The IUPAC name of [[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylsulfanylmethyl] acetate (CID 134916300) is [[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylsulfanylmethyl] acetate.
What is the SMILES notation for [[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylsulfanylmethyl] acetate?
The canonical SMILES for [[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylsulfanylmethyl] acetate is CC(=O)OC(Sc1ccccc1)[C@@H]1OC(C)(C)O[C@@H]1[C@H]1COC(C)(C)O1.
What is the InChIKey of [[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylsulfanylmethyl] acetate?
The InChIKey is DBAGTPDLWZTNHB-HJNZIYBASA-N. The full InChI is InChI=1S/C19H26O6S/c1-12(20)22-17(26-13-9-7-6-8-10-13)16-15(24-19(4,5)25-16)14-11-21-18(2,3)23-14/h6-10,14-17H,11H2,1-5H3/t14-,15-,16-,17?/m1/s1.
What are the key properties of [[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylsulfanylmethyl] acetate?
[[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylsulfanylmethyl] acetate has a molecular weight of 382.48 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylsulfanylmethyl] acetate is sourced from PubChem (CID 134916300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).