(4R)-4-[(1S)-2-(1,3-dithian-2-yl)-1-phenylmethoxyethyl]-2,2-dimethyl-1,3-dioxolane

C18H26O3S2 — CID 14604465

IUPAC(4R)-4-[(1S)-2-(1,3-dithian-2-yl)-1-phenylmethoxyethyl]-2,2-dimethyl-1,3-dioxolane
SMILESCC1(C)OC[C@H]([C@H](CC2SCCCS2)OCc2ccccc2)O1
InChIInChI=1S/C18H26O3S2/c1-18(2)20-13-16(21-18)15(11-17-22-9-6-10-23-17)19-12-14-7-4-3-5-8-14/h3-5,7-8,15-17H,6,9-13H2,1-2H3/t15-,16+/m0/s1
InChIKeyDSMFNKKKIRMDSQ-JKSUJKDBSA-N
MW354.54 g/mol
LogP4.31
Rot. Bonds6

About (4R)-4-[(1S)-2-(1,3-dithian-2-yl)-1-phenylmethoxyethyl]-2,2-dimethyl-1,3-dioxolane

(4R)-4-[(1S)-2-(1,3-dithian-2-yl)-1-phenylmethoxyethyl]-2,2-dimethyl-1,3-dioxolane (PubChem CID 14604465) has the molecular formula C18H26O3S2 and a molecular weight of 354.54 g/mol. Its IUPAC name is (4R)-4-[(1S)-2-(1,3-dithian-2-yl)-1-phenylmethoxyethyl]-2,2-dimethyl-1,3-dioxolane.

Molecular Properties

Compound Name(4R)-4-[(1S)-2-(1,3-dithian-2-yl)-1-phenylmethoxyethyl]-2,2-dimethyl-1,3-dioxolane
PubChem CID14604465
Molecular FormulaC18H26O3S2
Molecular Weight354.54 g/mol
Exact Mass354.13
IUPAC Name(4R)-4-[(1S)-2-(1,3-dithian-2-yl)-1-phenylmethoxyethyl]-2,2-dimethyl-1,3-dioxolane
SMILESCC1(C)OC[C@H]([C@H](CC2SCCCS2)OCc2ccccc2)O1
InChIInChI=1S/C18H26O3S2/c1-18(2)20-13-16(21-18)15(11-17-22-9-6-10-23-17)19-12-14-7-4-3-5-8-14/h3-5,7-8,15-17H,6,9-13H2,1-2H3/t15-,16+/m0/s1
InChIKeyDSMFNKKKIRMDSQ-JKSUJKDBSA-N
XLogP4.31
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.54
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4R)-4-[(1S)-2-(1,3-dithian-2-yl)-1-phenylmethoxyethyl]-2,2-dimethyl-1,3-dioxolane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(1S)-2-(1,3-dithian-2-yl)-1-phenylmethoxyethyl]-2,2-dimethyl-1,3-dioxolane?
The IUPAC name of (4R)-4-[(1S)-2-(1,3-dithian-2-yl)-1-phenylmethoxyethyl]-2,2-dimethyl-1,3-dioxolane (CID 14604465) is (4R)-4-[(1S)-2-(1,3-dithian-2-yl)-1-phenylmethoxyethyl]-2,2-dimethyl-1,3-dioxolane.
What is the SMILES notation for (4R)-4-[(1S)-2-(1,3-dithian-2-yl)-1-phenylmethoxyethyl]-2,2-dimethyl-1,3-dioxolane?
The canonical SMILES for (4R)-4-[(1S)-2-(1,3-dithian-2-yl)-1-phenylmethoxyethyl]-2,2-dimethyl-1,3-dioxolane is CC1(C)OC[C@H]([C@H](CC2SCCCS2)OCc2ccccc2)O1.
What is the InChIKey of (4R)-4-[(1S)-2-(1,3-dithian-2-yl)-1-phenylmethoxyethyl]-2,2-dimethyl-1,3-dioxolane?
The InChIKey is DSMFNKKKIRMDSQ-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H26O3S2/c1-18(2)20-13-16(21-18)15(11-17-22-9-6-10-23-17)19-12-14-7-4-3-5-8-14/h3-5,7-8,15-17H,6,9-13H2,1-2H3/t15-,16+/m0/s1.
What are the key properties of (4R)-4-[(1S)-2-(1,3-dithian-2-yl)-1-phenylmethoxyethyl]-2,2-dimethyl-1,3-dioxolane?
(4R)-4-[(1S)-2-(1,3-dithian-2-yl)-1-phenylmethoxyethyl]-2,2-dimethyl-1,3-dioxolane has a molecular weight of 354.54 g/mol, XLogP of 4.31, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(1S)-2-(1,3-dithian-2-yl)-1-phenylmethoxyethyl]-2,2-dimethyl-1,3-dioxolane is sourced from PubChem (CID 14604465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).