(4R,5S)-4-[bis(ethylsulfanyl)methyl]-5-[(4-methoxyphenoxy)methyl]-2,2-dimethyl-1,3-dioxolane

C18H28O4S2 — CID 10937600

IUPAC(4R,5S)-4-[bis(ethylsulfanyl)methyl]-5-[(4-methoxyphenoxy)methyl]-2,2-dimethyl-1,3-dioxolane
SMILESCCSC(SCC)[C@@H]1OC(C)(C)O[C@H]1COc1ccc(OC)cc1
InChIInChI=1S/C18H28O4S2/c1-6-23-17(24-7-2)16-15(21-18(3,4)22-16)12-20-14-10-8-13(19-5)9-11-14/h8-11,15-17H,6-7,12H2,1-5H3/t15-,16+/m0/s1
InChIKeyVWGGOCSYYYXZAQ-JKSUJKDBSA-N
MW372.55 g/mol
LogP4.43
Rot. Bonds9

About (4R,5S)-4-[bis(ethylsulfanyl)methyl]-5-[(4-methoxyphenoxy)methyl]-2,2-dimethyl-1,3-dioxolane

(4R,5S)-4-[bis(ethylsulfanyl)methyl]-5-[(4-methoxyphenoxy)methyl]-2,2-dimethyl-1,3-dioxolane (PubChem CID 10937600) has the molecular formula C18H28O4S2 and a molecular weight of 372.55 g/mol. Its IUPAC name is (4R,5S)-4-[bis(ethylsulfanyl)methyl]-5-[(4-methoxyphenoxy)methyl]-2,2-dimethyl-1,3-dioxolane.

Molecular Properties

Compound Name(4R,5S)-4-[bis(ethylsulfanyl)methyl]-5-[(4-methoxyphenoxy)methyl]-2,2-dimethyl-1,3-dioxolane
PubChem CID10937600
Molecular FormulaC18H28O4S2
Molecular Weight372.55 g/mol
Exact Mass372.14
IUPAC Name(4R,5S)-4-[bis(ethylsulfanyl)methyl]-5-[(4-methoxyphenoxy)methyl]-2,2-dimethyl-1,3-dioxolane
SMILESCCSC(SCC)[C@@H]1OC(C)(C)O[C@H]1COc1ccc(OC)cc1
InChIInChI=1S/C18H28O4S2/c1-6-23-17(24-7-2)16-15(21-18(3,4)22-16)12-20-14-10-8-13(19-5)9-11-14/h8-11,15-17H,6-7,12H2,1-5H3/t15-,16+/m0/s1
InChIKeyVWGGOCSYYYXZAQ-JKSUJKDBSA-N
XLogP4.43
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.55
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4-[bis(ethylsulfanyl)methyl]-5-[(4-methoxyphenoxy)methyl]-2,2-dimethyl-1,3-dioxolane?
The IUPAC name of (4R,5S)-4-[bis(ethylsulfanyl)methyl]-5-[(4-methoxyphenoxy)methyl]-2,2-dimethyl-1,3-dioxolane (CID 10937600) is (4R,5S)-4-[bis(ethylsulfanyl)methyl]-5-[(4-methoxyphenoxy)methyl]-2,2-dimethyl-1,3-dioxolane.
What is the SMILES notation for (4R,5S)-4-[bis(ethylsulfanyl)methyl]-5-[(4-methoxyphenoxy)methyl]-2,2-dimethyl-1,3-dioxolane?
The canonical SMILES for (4R,5S)-4-[bis(ethylsulfanyl)methyl]-5-[(4-methoxyphenoxy)methyl]-2,2-dimethyl-1,3-dioxolane is CCSC(SCC)[C@@H]1OC(C)(C)O[C@H]1COc1ccc(OC)cc1.
What is the InChIKey of (4R,5S)-4-[bis(ethylsulfanyl)methyl]-5-[(4-methoxyphenoxy)methyl]-2,2-dimethyl-1,3-dioxolane?
The InChIKey is VWGGOCSYYYXZAQ-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H28O4S2/c1-6-23-17(24-7-2)16-15(21-18(3,4)22-16)12-20-14-10-8-13(19-5)9-11-14/h8-11,15-17H,6-7,12H2,1-5H3/t15-,16+/m0/s1.
What are the key properties of (4R,5S)-4-[bis(ethylsulfanyl)methyl]-5-[(4-methoxyphenoxy)methyl]-2,2-dimethyl-1,3-dioxolane?
(4R,5S)-4-[bis(ethylsulfanyl)methyl]-5-[(4-methoxyphenoxy)methyl]-2,2-dimethyl-1,3-dioxolane has a molecular weight of 372.55 g/mol, XLogP of 4.43, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4-[bis(ethylsulfanyl)methyl]-5-[(4-methoxyphenoxy)methyl]-2,2-dimethyl-1,3-dioxolane is sourced from PubChem (CID 10937600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).