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

C17H30O6S2 — CID 134936373

IUPAC1-[(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
SMILESCOC(C)(C)O[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1C(O)CC1SCCCS1
InChIInChI=1S/C17H30O6S2/c1-16(2,19-5)21-13-12(10(18)9-11-24-7-6-8-25-11)20-15-14(13)22-17(3,4)23-15/h10-15,18H,6-9H2,1-5H3/t10?,12-,13+,14-,15-/m1/s1
InChIKeyFBKZYHBJUYKYTP-NGXDWLFCSA-N
MW394.56 g/mol
LogP2.58
Rot. Bonds6

About 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

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 (PubChem CID 134936373) has the molecular formula C17H30O6S2 and a molecular weight of 394.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID134936373
Molecular FormulaC17H30O6S2
Molecular Weight394.56 g/mol
Exact Mass394.15
IUPAC Name1-[(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
SMILESCOC(C)(C)O[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1C(O)CC1SCCCS1
InChIInChI=1S/C17H30O6S2/c1-16(2,19-5)21-13-12(10(18)9-11-24-7-6-8-25-11)20-15-14(13)22-17(3,4)23-15/h10-15,18H,6-9H2,1-5H3/t10?,12-,13+,14-,15-/m1/s1
InChIKeyFBKZYHBJUYKYTP-NGXDWLFCSA-N
XLogP2.58
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.56
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S,3R,4S,5R,6S)-2-[[(2S,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]sulfanylmethyl]-6-methoxyoxane-3,4,5-triol
CID 44156914
(2S,3R,4S,5R,6S)-2-[[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]sulfanylmethyl]-6-methoxyoxane-3,4,5-triol
CID 44156920
(2S,3S,4S,5R,6S)-2-[[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]sulfanylmethyl]-6-methoxyoxane-3,4,5-triol
CID 44592201
(2R,3R,4R,5R)-2-[(1S)-2-[(2S,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]sulfanyl-1-hydroxyethyl]-5-methoxyoxolane-3,4-diol
CID 71660297
(1S,2S)-1-(1,3-dithian-2-yl)-2-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 392653
1-(1,3-Dithian-2-yl)-2-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 496544
(2S,3S,4S,5R,6S)-2-(1,3-dithiolan-2-yl)-6-methoxyoxane-3,4,5-triol
CID 14353192
[(2R,3R,4S,5R,6S)-6-[(2S)-2-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-hydroxyethyl]sulfanyl-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
CID 91377899
[(2R,3R,4S,5R,6S)-6-[(2S)-2-[(3aS,4S,6R,6aS)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-hydroxyethyl]sulfanyl-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
CID 91406985
(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
[(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(C)(C)O[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1C(O)CC1SCCCS1.
What is the InChIKey of 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?
The InChIKey is FBKZYHBJUYKYTP-NGXDWLFCSA-N. The full InChI is InChI=1S/C17H30O6S2/c1-16(2,19-5)21-13-12(10(18)9-11-24-7-6-8-25-11)20-15-14(13)22-17(3,4)23-15/h10-15,18H,6-9H2,1-5H3/t10?,12-,13+,14-,15-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 394.56 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134936373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).