(1R,2S)-1-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(1,3-dithian-2-yl)hexan-1-ol

C20H36O5S2 — CID 10093620

IUPAC(1R,2S)-1-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(1,3-dithian-2-yl)hexan-1-ol
SMILESCCCC[C@H](C1SCCCS1)[C@@H](O)[C@H]1OC(C)(C)O[C@@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C20H36O5S2/c1-6-7-9-13(18-26-10-8-11-27-18)15(21)17-16(24-20(4,5)25-17)14-12-22-19(2,3)23-14/h13-18,21H,6-12H2,1-5H3/t13-,14+,15+,16+,17+/m0/s1
InChIKeyDBMBZPMYTZCRHO-MZBWOGCUSA-N
MW420.64 g/mol
LogP4.02
Rot. Bonds7

About (1R,2S)-1-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(1,3-dithian-2-yl)hexan-1-ol

(1R,2S)-1-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(1,3-dithian-2-yl)hexan-1-ol (PubChem CID 10093620) has the molecular formula C20H36O5S2 and a molecular weight of 420.64 g/mol. Its IUPAC name is (1R,2S)-1-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(1,3-dithian-2-yl)hexan-1-ol.

Molecular Properties

Compound Name(1R,2S)-1-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(1,3-dithian-2-yl)hexan-1-ol
PubChem CID10093620
Molecular FormulaC20H36O5S2
Molecular Weight420.64 g/mol
Exact Mass420.20
IUPAC Name(1R,2S)-1-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(1,3-dithian-2-yl)hexan-1-ol
SMILESCCCC[C@H](C1SCCCS1)[C@@H](O)[C@H]1OC(C)(C)O[C@@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C20H36O5S2/c1-6-7-9-13(18-26-10-8-11-27-18)15(21)17-16(24-20(4,5)25-17)14-12-22-19(2,3)23-14/h13-18,21H,6-12H2,1-5H3/t13-,14+,15+,16+,17+/m0/s1
InChIKeyDBMBZPMYTZCRHO-MZBWOGCUSA-N
XLogP4.02
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.64
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1R,2S)-1-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(1,3-dithian-2-yl)hexan-1-ol with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[(5R)-5-[(2R)-2-(2-ethyl-1,3-dithiolan-2-yl)propyl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]propan-1-ol
CID 134874881
[(5S)-5-[(1R)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-(1,3-dithian-2-yl)methanol
CID 134878389
(R)-(2,2-dimethyl-1,3-dioxolan-4-yl)-[(4S,5R)-5-[(R)-1,3-dithian-2-yl(hydroxy)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 134937196
1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[2-(10-methylundecyl)-1,3-dithian-2-yl]ethanol
CID 134937582
(R)-(2,2-dimethyl-1,3-dioxolan-4-yl)-[(4S,5R)-5-[(S)-1,3-dithian-2-yl(hydroxy)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 134937722
2-[(5S)-5-[(2S)-3-(1,3-dithian-2-yl)-2-methylpropyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-2-ol
CID 134938164
(3R,4S)-3-{(R)-Hydroxy-[(6S,10R)-10-hydroxymethyl-1,4-dioxa-8-thiaspiro[4.5]dec-6-yl]methyl}-tetrahydro-2H-thiopyran-4-ol
CID 139039628
(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4S,5R)-2,2-dimethyl-5-[(2S)-1,1,1-trifluoro-3,3-bis(methylsulfanyl)propan-2-yl]-1,3-dioxolan-4-yl]methanol
CID 10693436
(1R)-1-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(1,3-dithian-2-yl)ethanol
CID 10248237
(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[2-(10-methylundecyl)-1,3-dithian-2-yl]ethanol
CID 10388120
(3R,4S)-3-[(R)-hydroxy-[(6S,10R)-10-(hydroxymethyl)-1,4-dioxa-8-thiaspiro[4.5]decan-6-yl]methyl]thian-4-ol
CID 139039629
3-(1,3-Dithian-2-yl)-1-[3-(hydroxymethyl)dioxolan-3-yl]-9-(1-methoxyethoxymethoxy)-4,8-dimethylnonan-4-ol
CID 20284852

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(1,3-dithian-2-yl)hexan-1-ol?
The IUPAC name of (1R,2S)-1-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(1,3-dithian-2-yl)hexan-1-ol (CID 10093620) is (1R,2S)-1-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(1,3-dithian-2-yl)hexan-1-ol.
What is the SMILES notation for (1R,2S)-1-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(1,3-dithian-2-yl)hexan-1-ol?
The canonical SMILES for (1R,2S)-1-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(1,3-dithian-2-yl)hexan-1-ol is CCCC[C@H](C1SCCCS1)[C@@H](O)[C@H]1OC(C)(C)O[C@@H]1[C@H]1COC(C)(C)O1.
What is the InChIKey of (1R,2S)-1-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(1,3-dithian-2-yl)hexan-1-ol?
The InChIKey is DBMBZPMYTZCRHO-MZBWOGCUSA-N. The full InChI is InChI=1S/C20H36O5S2/c1-6-7-9-13(18-26-10-8-11-27-18)15(21)17-16(24-20(4,5)25-17)14-12-22-19(2,3)23-14/h13-18,21H,6-12H2,1-5H3/t13-,14+,15+,16+,17+/m0/s1.
What are the key properties of (1R,2S)-1-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(1,3-dithian-2-yl)hexan-1-ol?
(1R,2S)-1-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(1,3-dithian-2-yl)hexan-1-ol has a molecular weight of 420.64 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(1,3-dithian-2-yl)hexan-1-ol is sourced from PubChem (CID 10093620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).