[(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

C17H30O5S2 — CID 134878389

IUPAC[(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
SMILESC[C@H](C1COC(C)(C)O1)[C@@H]1OC(C)(C)OC1C(O)C1SCCCS1
InChIInChI=1S/C17H30O5S2/c1-10(11-9-19-16(2,3)20-11)13-14(22-17(4,5)21-13)12(18)15-23-7-6-8-24-15/h10-15,18H,6-9H2,1-5H3/t10-,11?,12?,13+,14?/m1/s1
InChIKeyGPUBTMHPASSBAH-DQDKNNDFSA-N
MW378.56 g/mol
LogP2.85
Rot. Bonds4

About [(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

[(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 (PubChem CID 134878389) has the molecular formula C17H30O5S2 and a molecular weight of 378.56 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID134878389
Molecular FormulaC17H30O5S2
Molecular Weight378.56 g/mol
Exact Mass378.15
IUPAC Name[(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
SMILESC[C@H](C1COC(C)(C)O1)[C@@H]1OC(C)(C)OC1C(O)C1SCCCS1
InChIInChI=1S/C17H30O5S2/c1-10(11-9-19-16(2,3)20-11)13-14(22-17(4,5)21-13)12(18)15-23-7-6-8-24-15/h10-15,18H,6-9H2,1-5H3/t10-,11?,12?,13+,14?/m1/s1
InChIKeyGPUBTMHPASSBAH-DQDKNNDFSA-N
XLogP2.85
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.56
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(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 with MolForge

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Related Compounds

(R)-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-(1,3-dithian-2-yl)methanol
CID 101684991
(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4S,5R)-5-(1,3-dithian-2-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 101684992
(3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methyl-1-oxa-6,10-dithiaspiro[4.5]decane
CID 134860821
1-[(3aR,5R,6S,6aR)-6-(2-methoxypropan-2-yloxy)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(1,3-dithian-2-yl)ethanol
CID 134936373
(3aR,5R,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-6-(1,3-dithian-2-yl)-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol
CID 134936484
(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
(2S,3R,4R)-3-(1,3-dithian-2-yl)-4-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]pentan-2-ol
CID 134937587
(2S,3R,4S)-3-(1,3-dithian-2-yl)-4-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]pentan-2-ol
CID 134937721
(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
(S)-[(3aS,4R,6aR)-4-methoxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-(1,3-dithian-2-yl)methanol
CID 134937723
(R)-[(3aS,4R,6aR)-4-methoxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-(1,3-dithian-2-yl)methanol
CID 134937724
(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C[C@H](C1COC(C)(C)O1)[C@@H]1OC(C)(C)OC1C(O)C1SCCCS1.
What is the InChIKey of [(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?
The InChIKey is GPUBTMHPASSBAH-DQDKNNDFSA-N. The full InChI is InChI=1S/C17H30O5S2/c1-10(11-9-19-16(2,3)20-11)13-14(22-17(4,5)21-13)12(18)15-23-7-6-8-24-15/h10-15,18H,6-9H2,1-5H3/t10-,11?,12?,13+,14?/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 378.56 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 134878389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).