(4S,5R)-2,2-dimethyl-4-(phenylmethoxymethyl)-5-(phenylsulfanylmethyl)-1,3-dioxolane

C20H24O3S — CID 15032888

IUPAC(4S,5R)-2,2-dimethyl-4-(phenylmethoxymethyl)-5-(phenylsulfanylmethyl)-1,3-dioxolane
SMILESCC1(C)O[C@@H](COCc2ccccc2)[C@H](CSc2ccccc2)O1
InChIInChI=1S/C20H24O3S/c1-20(2)22-18(14-21-13-16-9-5-3-6-10-16)19(23-20)15-24-17-11-7-4-8-12-17/h3-12,18-19H,13-15H2,1-2H3/t18-,19-/m0/s1
InChIKeyKZHGYWSPTQIJSF-OALUTQOASA-N
MW344.48 g/mol
LogP4.52
Rot. Bonds7

About (4S,5R)-2,2-dimethyl-4-(phenylmethoxymethyl)-5-(phenylsulfanylmethyl)-1,3-dioxolane

(4S,5R)-2,2-dimethyl-4-(phenylmethoxymethyl)-5-(phenylsulfanylmethyl)-1,3-dioxolane (PubChem CID 15032888) has the molecular formula C20H24O3S and a molecular weight of 344.48 g/mol. Its IUPAC name is (4S,5R)-2,2-dimethyl-4-(phenylmethoxymethyl)-5-(phenylsulfanylmethyl)-1,3-dioxolane.

Molecular Properties

Compound Name(4S,5R)-2,2-dimethyl-4-(phenylmethoxymethyl)-5-(phenylsulfanylmethyl)-1,3-dioxolane
PubChem CID15032888
Molecular FormulaC20H24O3S
Molecular Weight344.48 g/mol
Exact Mass344.14
IUPAC Name(4S,5R)-2,2-dimethyl-4-(phenylmethoxymethyl)-5-(phenylsulfanylmethyl)-1,3-dioxolane
SMILESCC1(C)O[C@@H](COCc2ccccc2)[C@H](CSc2ccccc2)O1
InChIInChI=1S/C20H24O3S/c1-20(2)22-18(14-21-13-16-9-5-3-6-10-16)19(23-20)15-24-17-11-7-4-8-12-17/h3-12,18-19H,13-15H2,1-2H3/t18-,19-/m0/s1
InChIKeyKZHGYWSPTQIJSF-OALUTQOASA-N
XLogP4.52
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Thiophene, tetrahydro-3,4-dibenzyloxy-, 1,1-dioxide, (Z)-
CID 3053243
Thiophene, tetrahydro-3,4-dibenzyloxy-, 1,1-dioxide, (E)-
CID 3053244
benzyl 2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylsulfanyl]acetate
CID 11369948
2,3,5-tri-O-benzyl-1,4-dideoxy-1,4-epithio-D-arabinitol
CID 10645810
2-Phenyl-2-{1,1,2-trifluoro-2-[(p-tolyl)sulfanyl]ethyl}-1,3-dioxolane
CID 172052528
1,2-Bis(phenylmethoxy)-3-phenylthiopropane
CID 4573537
(4S,5S)-2,2-dimethyl-4-[(E)-2-phenylethenyl]-5-(phenylmethoxymethyl)-1,3-dioxolane
CID 11313344
[(2-Ethoxy-2-phenylethyl)sulfanyl]benzene
CID 13207462
(4R-trans)-(+)-4,5-Bis[(phenylmethoxy)methyl]-2,2-dimethyl-1,3-dioxolane
CID 6991727
2,5-dideoxy-2,5-epithio-1,3:4,6-bis-O-[(R)-phenylmethylene]-L-iditol
CID 10066859
benzyl 3,5-di-O-benzyl-2-deoxy-1,4-dithio-d-erythro-pentofuranoside
CID 11026498
1-Phenylmethoxy-3-phenylsulfanylpropan-2-ol
CID 11300310

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-2,2-dimethyl-4-(phenylmethoxymethyl)-5-(phenylsulfanylmethyl)-1,3-dioxolane?
The IUPAC name of (4S,5R)-2,2-dimethyl-4-(phenylmethoxymethyl)-5-(phenylsulfanylmethyl)-1,3-dioxolane (CID 15032888) is (4S,5R)-2,2-dimethyl-4-(phenylmethoxymethyl)-5-(phenylsulfanylmethyl)-1,3-dioxolane.
What is the SMILES notation for (4S,5R)-2,2-dimethyl-4-(phenylmethoxymethyl)-5-(phenylsulfanylmethyl)-1,3-dioxolane?
The canonical SMILES for (4S,5R)-2,2-dimethyl-4-(phenylmethoxymethyl)-5-(phenylsulfanylmethyl)-1,3-dioxolane is CC1(C)O[C@@H](COCc2ccccc2)[C@H](CSc2ccccc2)O1.
What is the InChIKey of (4S,5R)-2,2-dimethyl-4-(phenylmethoxymethyl)-5-(phenylsulfanylmethyl)-1,3-dioxolane?
The InChIKey is KZHGYWSPTQIJSF-OALUTQOASA-N. The full InChI is InChI=1S/C20H24O3S/c1-20(2)22-18(14-21-13-16-9-5-3-6-10-16)19(23-20)15-24-17-11-7-4-8-12-17/h3-12,18-19H,13-15H2,1-2H3/t18-,19-/m0/s1.
What are the key properties of (4S,5R)-2,2-dimethyl-4-(phenylmethoxymethyl)-5-(phenylsulfanylmethyl)-1,3-dioxolane?
(4S,5R)-2,2-dimethyl-4-(phenylmethoxymethyl)-5-(phenylsulfanylmethyl)-1,3-dioxolane has a molecular weight of 344.48 g/mol, XLogP of 4.52, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-2,2-dimethyl-4-(phenylmethoxymethyl)-5-(phenylsulfanylmethyl)-1,3-dioxolane is sourced from PubChem (CID 15032888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).