(4R,5R)-2,2-dimethyl-4-[(2-methyl-1,3-dithian-2-yl)methyl]-5-(phenylmethoxymethyl)-1,3-dioxolane

C19H28O3S2 — CID 11523539

IUPAC(4R,5R)-2,2-dimethyl-4-[(2-methyl-1,3-dithian-2-yl)methyl]-5-(phenylmethoxymethyl)-1,3-dioxolane
SMILESCC1(C)O[C@H](COCc2ccccc2)[C@@H](CC2(C)SCCCS2)O1
InChIInChI=1S/C19H28O3S2/c1-18(2)21-16(12-19(3)23-10-7-11-24-19)17(22-18)14-20-13-15-8-5-4-6-9-15/h4-6,8-9,16-17H,7,10-14H2,1-3H3/t16-,17-/m1/s1
InChIKeyFTWJQNXYJCCJKI-IAGOWNOFSA-N
MW368.56 g/mol
LogP4.70
Rot. Bonds6

About (4R,5R)-2,2-dimethyl-4-[(2-methyl-1,3-dithian-2-yl)methyl]-5-(phenylmethoxymethyl)-1,3-dioxolane

(4R,5R)-2,2-dimethyl-4-[(2-methyl-1,3-dithian-2-yl)methyl]-5-(phenylmethoxymethyl)-1,3-dioxolane (PubChem CID 11523539) has the molecular formula C19H28O3S2 and a molecular weight of 368.56 g/mol. Its IUPAC name is (4R,5R)-2,2-dimethyl-4-[(2-methyl-1,3-dithian-2-yl)methyl]-5-(phenylmethoxymethyl)-1,3-dioxolane.

Molecular Properties

Compound Name(4R,5R)-2,2-dimethyl-4-[(2-methyl-1,3-dithian-2-yl)methyl]-5-(phenylmethoxymethyl)-1,3-dioxolane
PubChem CID11523539
Molecular FormulaC19H28O3S2
Molecular Weight368.56 g/mol
Exact Mass368.15
IUPAC Name(4R,5R)-2,2-dimethyl-4-[(2-methyl-1,3-dithian-2-yl)methyl]-5-(phenylmethoxymethyl)-1,3-dioxolane
SMILESCC1(C)O[C@H](COCc2ccccc2)[C@@H](CC2(C)SCCCS2)O1
InChIInChI=1S/C19H28O3S2/c1-18(2)21-16(12-19(3)23-10-7-11-24-19)17(22-18)14-20-13-15-8-5-4-6-9-15/h4-6,8-9,16-17H,7,10-14H2,1-3H3/t16-,17-/m1/s1
InChIKeyFTWJQNXYJCCJKI-IAGOWNOFSA-N
XLogP4.70
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.56
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4R,5R)-2,2-dimethyl-4-[(2-methyl-1,3-dithian-2-yl)methyl]-5-(phenylmethoxymethyl)-1,3-dioxolane?
The IUPAC name of (4R,5R)-2,2-dimethyl-4-[(2-methyl-1,3-dithian-2-yl)methyl]-5-(phenylmethoxymethyl)-1,3-dioxolane (CID 11523539) is (4R,5R)-2,2-dimethyl-4-[(2-methyl-1,3-dithian-2-yl)methyl]-5-(phenylmethoxymethyl)-1,3-dioxolane.
What is the SMILES notation for (4R,5R)-2,2-dimethyl-4-[(2-methyl-1,3-dithian-2-yl)methyl]-5-(phenylmethoxymethyl)-1,3-dioxolane?
The canonical SMILES for (4R,5R)-2,2-dimethyl-4-[(2-methyl-1,3-dithian-2-yl)methyl]-5-(phenylmethoxymethyl)-1,3-dioxolane is CC1(C)O[C@H](COCc2ccccc2)[C@@H](CC2(C)SCCCS2)O1.
What is the InChIKey of (4R,5R)-2,2-dimethyl-4-[(2-methyl-1,3-dithian-2-yl)methyl]-5-(phenylmethoxymethyl)-1,3-dioxolane?
The InChIKey is FTWJQNXYJCCJKI-IAGOWNOFSA-N. The full InChI is InChI=1S/C19H28O3S2/c1-18(2)21-16(12-19(3)23-10-7-11-24-19)17(22-18)14-20-13-15-8-5-4-6-9-15/h4-6,8-9,16-17H,7,10-14H2,1-3H3/t16-,17-/m1/s1.
What are the key properties of (4R,5R)-2,2-dimethyl-4-[(2-methyl-1,3-dithian-2-yl)methyl]-5-(phenylmethoxymethyl)-1,3-dioxolane?
(4R,5R)-2,2-dimethyl-4-[(2-methyl-1,3-dithian-2-yl)methyl]-5-(phenylmethoxymethyl)-1,3-dioxolane has a molecular weight of 368.56 g/mol, XLogP of 4.70, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-2,2-dimethyl-4-[(2-methyl-1,3-dithian-2-yl)methyl]-5-(phenylmethoxymethyl)-1,3-dioxolane is sourced from PubChem (CID 11523539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).