(R)-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-[(1R,3R)-1,3-dioxo-1,3-dithian-2-yl]methanol

C15H20O5S2 — CID 10936864

IUPAC(R)-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-[(1R,3R)-1,3-dioxo-1,3-dithian-2-yl]methanol
SMILESCC1(C)OCc2cc([C@@H](O)C3[S@](=O)CCC[S@]3=O)ccc2O1
InChIInChI=1S/C15H20O5S2/c1-15(2)19-9-11-8-10(4-5-12(11)20-15)13(16)14-21(17)6-3-7-22(14)18/h4-5,8,13-14,16H,3,6-7,9H2,1-2H3/t13-,21-,22-/m1/s1
InChIKeyAWNBQJCTWZIFNT-NBQKENEESA-N
MW344.45 g/mol
LogP1.59
Rot. Bonds2

About (R)-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-[(1R,3R)-1,3-dioxo-1,3-dithian-2-yl]methanol

(R)-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-[(1R,3R)-1,3-dioxo-1,3-dithian-2-yl]methanol (PubChem CID 10936864) has the molecular formula C15H20O5S2 and a molecular weight of 344.45 g/mol. Its IUPAC name is (R)-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-[(1R,3R)-1,3-dioxo-1,3-dithian-2-yl]methanol.

Molecular Properties

Compound Name(R)-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-[(1R,3R)-1,3-dioxo-1,3-dithian-2-yl]methanol
PubChem CID10936864
Molecular FormulaC15H20O5S2
Molecular Weight344.45 g/mol
Exact Mass344.08
IUPAC Name(R)-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-[(1R,3R)-1,3-dioxo-1,3-dithian-2-yl]methanol
SMILESCC1(C)OCc2cc([C@@H](O)C3[S@](=O)CCC[S@]3=O)ccc2O1
InChIInChI=1S/C15H20O5S2/c1-15(2)19-9-11-8-10(4-5-12(11)20-15)13(16)14-21(17)6-3-7-22(14)18/h4-5,8,13-14,16H,3,6-7,9H2,1-2H3/t13-,21-,22-/m1/s1
InChIKeyAWNBQJCTWZIFNT-NBQKENEESA-N
XLogP1.59
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (R)-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-[(1R,3R)-1,3-dioxo-1,3-dithian-2-yl]methanol?
The IUPAC name of (R)-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-[(1R,3R)-1,3-dioxo-1,3-dithian-2-yl]methanol (CID 10936864) is (R)-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-[(1R,3R)-1,3-dioxo-1,3-dithian-2-yl]methanol.
What is the SMILES notation for (R)-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-[(1R,3R)-1,3-dioxo-1,3-dithian-2-yl]methanol?
The canonical SMILES for (R)-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-[(1R,3R)-1,3-dioxo-1,3-dithian-2-yl]methanol is CC1(C)OCc2cc([C@@H](O)C3[S@](=O)CCC[S@]3=O)ccc2O1.
What is the InChIKey of (R)-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-[(1R,3R)-1,3-dioxo-1,3-dithian-2-yl]methanol?
The InChIKey is AWNBQJCTWZIFNT-NBQKENEESA-N. The full InChI is InChI=1S/C15H20O5S2/c1-15(2)19-9-11-8-10(4-5-12(11)20-15)13(16)14-21(17)6-3-7-22(14)18/h4-5,8,13-14,16H,3,6-7,9H2,1-2H3/t13-,21-,22-/m1/s1.
What are the key properties of (R)-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-[(1R,3R)-1,3-dioxo-1,3-dithian-2-yl]methanol?
(R)-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-[(1R,3R)-1,3-dioxo-1,3-dithian-2-yl]methanol has a molecular weight of 344.45 g/mol, XLogP of 1.59, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-[(1R,3R)-1,3-dioxo-1,3-dithian-2-yl]methanol is sourced from PubChem (CID 10936864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).