(1R)-1-[(4S,5R)-5-(1,3-dithian-2-ylmethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol

C12H22O4S2 — CID 124541778

IUPAC(1R)-1-[(4S,5R)-5-(1,3-dithian-2-ylmethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
SMILESCC1(C)O[C@@H]([C@H](O)CO)[C@@H](CC2SCCCS2)O1
InChIInChI=1S/C12H22O4S2/c1-12(2)15-9(11(16-12)8(14)7-13)6-10-17-4-3-5-18-10/h8-11,13-14H,3-7H2,1-2H3/t8-,9-,11+/m1/s1
InChIKeyXHOCFHXASDXWNZ-KKZNHRDASA-N
MW294.44 g/mol
LogP1.45
Rot. Bonds4

About (1R)-1-[(4S,5R)-5-(1,3-dithian-2-ylmethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol

(1R)-1-[(4S,5R)-5-(1,3-dithian-2-ylmethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol (PubChem CID 124541778) has the molecular formula C12H22O4S2 and a molecular weight of 294.44 g/mol. Its IUPAC name is (1R)-1-[(4S,5R)-5-(1,3-dithian-2-ylmethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol.

Molecular Properties

Compound Name(1R)-1-[(4S,5R)-5-(1,3-dithian-2-ylmethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
PubChem CID124541778
Molecular FormulaC12H22O4S2
Molecular Weight294.44 g/mol
Exact Mass294.10
IUPAC Name(1R)-1-[(4S,5R)-5-(1,3-dithian-2-ylmethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
SMILESCC1(C)O[C@@H]([C@H](O)CO)[C@@H](CC2SCCCS2)O1
InChIInChI=1S/C12H22O4S2/c1-12(2)15-9(11(16-12)8(14)7-13)6-10-17-4-3-5-18-10/h8-11,13-14H,3-7H2,1-2H3/t8-,9-,11+/m1/s1
InChIKeyXHOCFHXASDXWNZ-KKZNHRDASA-N
XLogP1.45
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(1R)-1-[(4R,5R)-5-[(1R)-2-(1,3-dithian-2-yl)-1-methoxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 10404886
(1R)-1-[(4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 6541365
(1S)-1-[(4R,5R)-5-[(1S)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 688134
methyl 2-[(4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetate
CID 71507461
(1R)-1-[(4R,5R)-5-[(2R)-1-hydroxypropan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 142063838
2-[(4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylethanone
CID 101010065
(4R,5S)-4-[5-(1,3-dithian-2-yl)pentyl]-2,2-dimethyl-5-octyl-1,3-dioxolane
CID 11761237
(1S)-1-[(4S,5R)-2,2-dimethyl-5-tetradec-7-ynyl-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 58429845
(4S,5S)-5-[(1S)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 54241710
4-(1,3-dithian-2-ylmethyl)-2,2-dimethyl-1,3-dioxolane
CID 11053597
2-[[(4S,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]isoindole-1,3-dione
CID 10567761
(1R)-1-[(4R,5R)-2,2-dimethyl-5-(2-phenylmethoxyethyl)-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 70675862

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(4S,5R)-5-(1,3-dithian-2-ylmethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol?
The IUPAC name of (1R)-1-[(4S,5R)-5-(1,3-dithian-2-ylmethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol (CID 124541778) is (1R)-1-[(4S,5R)-5-(1,3-dithian-2-ylmethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol.
What is the SMILES notation for (1R)-1-[(4S,5R)-5-(1,3-dithian-2-ylmethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol?
The canonical SMILES for (1R)-1-[(4S,5R)-5-(1,3-dithian-2-ylmethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol is CC1(C)O[C@@H]([C@H](O)CO)[C@@H](CC2SCCCS2)O1.
What is the InChIKey of (1R)-1-[(4S,5R)-5-(1,3-dithian-2-ylmethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol?
The InChIKey is XHOCFHXASDXWNZ-KKZNHRDASA-N. The full InChI is InChI=1S/C12H22O4S2/c1-12(2)15-9(11(16-12)8(14)7-13)6-10-17-4-3-5-18-10/h8-11,13-14H,3-7H2,1-2H3/t8-,9-,11+/m1/s1.
What are the key properties of (1R)-1-[(4S,5R)-5-(1,3-dithian-2-ylmethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol?
(1R)-1-[(4S,5R)-5-(1,3-dithian-2-ylmethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol has a molecular weight of 294.44 g/mol, XLogP of 1.45, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(4S,5R)-5-(1,3-dithian-2-ylmethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol is sourced from PubChem (CID 124541778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).