(4R)-4-[(1S)-3,3-bis(ethylsulfanyl)-1-[(4-methoxyphenyl)methoxy]propyl]-2,2-dimethyl-1,3-dioxolane

C20H32O4S2 — CID 23246076

IUPAC(4R)-4-[(1S)-3,3-bis(ethylsulfanyl)-1-[(4-methoxyphenyl)methoxy]propyl]-2,2-dimethyl-1,3-dioxolane
SMILESCCSC(C[C@H](OCc1ccc(OC)cc1)[C@H]1COC(C)(C)O1)SCC
InChIInChI=1S/C20H32O4S2/c1-6-25-19(26-7-2)12-17(18-14-23-20(3,4)24-18)22-13-15-8-10-16(21-5)11-9-15/h8-11,17-19H,6-7,12-14H2,1-5H3/t17-,18+/m0/s1
InChIKeyHCYZABKCQIDRFA-ZWKOTPCHSA-N
MW400.61 g/mol
LogP4.95
Rot. Bonds11

About (4R)-4-[(1S)-3,3-bis(ethylsulfanyl)-1-[(4-methoxyphenyl)methoxy]propyl]-2,2-dimethyl-1,3-dioxolane

(4R)-4-[(1S)-3,3-bis(ethylsulfanyl)-1-[(4-methoxyphenyl)methoxy]propyl]-2,2-dimethyl-1,3-dioxolane (PubChem CID 23246076) has the molecular formula C20H32O4S2 and a molecular weight of 400.61 g/mol. Its IUPAC name is (4R)-4-[(1S)-3,3-bis(ethylsulfanyl)-1-[(4-methoxyphenyl)methoxy]propyl]-2,2-dimethyl-1,3-dioxolane.

Molecular Properties

Compound Name(4R)-4-[(1S)-3,3-bis(ethylsulfanyl)-1-[(4-methoxyphenyl)methoxy]propyl]-2,2-dimethyl-1,3-dioxolane
PubChem CID23246076
Molecular FormulaC20H32O4S2
Molecular Weight400.61 g/mol
Exact Mass400.17
IUPAC Name(4R)-4-[(1S)-3,3-bis(ethylsulfanyl)-1-[(4-methoxyphenyl)methoxy]propyl]-2,2-dimethyl-1,3-dioxolane
SMILESCCSC(C[C@H](OCc1ccc(OC)cc1)[C@H]1COC(C)(C)O1)SCC
InChIInChI=1S/C20H32O4S2/c1-6-25-19(26-7-2)12-17(18-14-23-20(3,4)24-18)22-13-15-8-10-16(21-5)11-9-15/h8-11,17-19H,6-7,12-14H2,1-5H3/t17-,18+/m0/s1
InChIKeyHCYZABKCQIDRFA-ZWKOTPCHSA-N
XLogP4.95
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.61
LogP ≤ 54.95
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)-4-[(1S)-3,3-bis(ethylsulfanyl)-1-[(4-methoxyphenyl)methoxy]propyl]-2,2-dimethyl-1,3-dioxolane?
The IUPAC name of (4R)-4-[(1S)-3,3-bis(ethylsulfanyl)-1-[(4-methoxyphenyl)methoxy]propyl]-2,2-dimethyl-1,3-dioxolane (CID 23246076) is (4R)-4-[(1S)-3,3-bis(ethylsulfanyl)-1-[(4-methoxyphenyl)methoxy]propyl]-2,2-dimethyl-1,3-dioxolane.
What is the SMILES notation for (4R)-4-[(1S)-3,3-bis(ethylsulfanyl)-1-[(4-methoxyphenyl)methoxy]propyl]-2,2-dimethyl-1,3-dioxolane?
The canonical SMILES for (4R)-4-[(1S)-3,3-bis(ethylsulfanyl)-1-[(4-methoxyphenyl)methoxy]propyl]-2,2-dimethyl-1,3-dioxolane is CCSC(C[C@H](OCc1ccc(OC)cc1)[C@H]1COC(C)(C)O1)SCC.
What is the InChIKey of (4R)-4-[(1S)-3,3-bis(ethylsulfanyl)-1-[(4-methoxyphenyl)methoxy]propyl]-2,2-dimethyl-1,3-dioxolane?
The InChIKey is HCYZABKCQIDRFA-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H32O4S2/c1-6-25-19(26-7-2)12-17(18-14-23-20(3,4)24-18)22-13-15-8-10-16(21-5)11-9-15/h8-11,17-19H,6-7,12-14H2,1-5H3/t17-,18+/m0/s1.
What are the key properties of (4R)-4-[(1S)-3,3-bis(ethylsulfanyl)-1-[(4-methoxyphenyl)methoxy]propyl]-2,2-dimethyl-1,3-dioxolane?
(4R)-4-[(1S)-3,3-bis(ethylsulfanyl)-1-[(4-methoxyphenyl)methoxy]propyl]-2,2-dimethyl-1,3-dioxolane has a molecular weight of 400.61 g/mol, XLogP of 4.95, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(1S)-3,3-bis(ethylsulfanyl)-1-[(4-methoxyphenyl)methoxy]propyl]-2,2-dimethyl-1,3-dioxolane is sourced from PubChem (CID 23246076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).