(4R,5R)-4,5-bis[(4-methoxyphenyl)sulfanylmethyl]-2,2-dimethyl-1,3-dioxolane

C21H26O4S2 — CID 101186681

IUPAC(4R,5R)-4,5-bis[(4-methoxyphenyl)sulfanylmethyl]-2,2-dimethyl-1,3-dioxolane
SMILESCOc1ccc(SC[C@@H]2OC(C)(C)O[C@H]2CSc2ccc(OC)cc2)cc1
InChIInChI=1S/C21H26O4S2/c1-21(2)24-19(13-26-17-9-5-15(22-3)6-10-17)20(25-21)14-27-18-11-7-16(23-4)8-12-18/h5-12,19-20H,13-14H2,1-4H3/t19-,20-/m0/s1
InChIKeyKHIPLBQQVJGJRP-PMACEKPBSA-N
MW406.57 g/mol
LogP5.11
Rot. Bonds8

About (4R,5R)-4,5-bis[(4-methoxyphenyl)sulfanylmethyl]-2,2-dimethyl-1,3-dioxolane

(4R,5R)-4,5-bis[(4-methoxyphenyl)sulfanylmethyl]-2,2-dimethyl-1,3-dioxolane (PubChem CID 101186681) has the molecular formula C21H26O4S2 and a molecular weight of 406.57 g/mol. Its IUPAC name is (4R,5R)-4,5-bis[(4-methoxyphenyl)sulfanylmethyl]-2,2-dimethyl-1,3-dioxolane.

Molecular Properties

Compound Name(4R,5R)-4,5-bis[(4-methoxyphenyl)sulfanylmethyl]-2,2-dimethyl-1,3-dioxolane
PubChem CID101186681
Molecular FormulaC21H26O4S2
Molecular Weight406.57 g/mol
Exact Mass406.13
IUPAC Name(4R,5R)-4,5-bis[(4-methoxyphenyl)sulfanylmethyl]-2,2-dimethyl-1,3-dioxolane
SMILESCOc1ccc(SC[C@@H]2OC(C)(C)O[C@H]2CSc2ccc(OC)cc2)cc1
InChIInChI=1S/C21H26O4S2/c1-21(2)24-19(13-26-17-9-5-15(22-3)6-10-17)20(25-21)14-27-18-11-7-16(23-4)8-12-18/h5-12,19-20H,13-14H2,1-4H3/t19-,20-/m0/s1
InChIKeyKHIPLBQQVJGJRP-PMACEKPBSA-N
XLogP5.11
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.57
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4R,5R)-4,5-bis[(4-methoxyphenyl)sulfanylmethyl]-2,2-dimethyl-1,3-dioxolane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-4,5-bis[(4-methoxyphenyl)sulfanylmethyl]-2,2-dimethyl-1,3-dioxolane?
The IUPAC name of (4R,5R)-4,5-bis[(4-methoxyphenyl)sulfanylmethyl]-2,2-dimethyl-1,3-dioxolane (CID 101186681) is (4R,5R)-4,5-bis[(4-methoxyphenyl)sulfanylmethyl]-2,2-dimethyl-1,3-dioxolane.
What is the SMILES notation for (4R,5R)-4,5-bis[(4-methoxyphenyl)sulfanylmethyl]-2,2-dimethyl-1,3-dioxolane?
The canonical SMILES for (4R,5R)-4,5-bis[(4-methoxyphenyl)sulfanylmethyl]-2,2-dimethyl-1,3-dioxolane is COc1ccc(SC[C@@H]2OC(C)(C)O[C@H]2CSc2ccc(OC)cc2)cc1.
What is the InChIKey of (4R,5R)-4,5-bis[(4-methoxyphenyl)sulfanylmethyl]-2,2-dimethyl-1,3-dioxolane?
The InChIKey is KHIPLBQQVJGJRP-PMACEKPBSA-N. The full InChI is InChI=1S/C21H26O4S2/c1-21(2)24-19(13-26-17-9-5-15(22-3)6-10-17)20(25-21)14-27-18-11-7-16(23-4)8-12-18/h5-12,19-20H,13-14H2,1-4H3/t19-,20-/m0/s1.
What are the key properties of (4R,5R)-4,5-bis[(4-methoxyphenyl)sulfanylmethyl]-2,2-dimethyl-1,3-dioxolane?
(4R,5R)-4,5-bis[(4-methoxyphenyl)sulfanylmethyl]-2,2-dimethyl-1,3-dioxolane has a molecular weight of 406.57 g/mol, XLogP of 5.11, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-4,5-bis[(4-methoxyphenyl)sulfanylmethyl]-2,2-dimethyl-1,3-dioxolane is sourced from PubChem (CID 101186681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).