(2S,3aR,6R,7S,7aR)-2-ethylsulfanyl-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6,7-diol

C9H16O5S — CID 15489181

IUPAC(2S,3aR,6R,7S,7aR)-2-ethylsulfanyl-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6,7-diol
SMILESCCS[C@]1(C)O[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O1
InChIInChI=1S/C9H16O5S/c1-3-15-9(2)13-7-6(11)5(10)4-12-8(7)14-9/h5-8,10-11H,3-4H2,1-2H3/t5-,6+,7-,8-,9+/m1/s1
InChIKeySLANBXOMBYMJEO-WUNNTHRKSA-N
MW236.29 g/mol
LogP-0.09
Rot. Bonds2

About (2S,3aR,6R,7S,7aR)-2-ethylsulfanyl-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6,7-diol

(2S,3aR,6R,7S,7aR)-2-ethylsulfanyl-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6,7-diol (PubChem CID 15489181) has the molecular formula C9H16O5S and a molecular weight of 236.29 g/mol. Its IUPAC name is (2S,3aR,6R,7S,7aR)-2-ethylsulfanyl-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6,7-diol.

Molecular Properties

Compound Name(2S,3aR,6R,7S,7aR)-2-ethylsulfanyl-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6,7-diol
PubChem CID15489181
Molecular FormulaC9H16O5S
Molecular Weight236.29 g/mol
Exact Mass236.07
IUPAC Name(2S,3aR,6R,7S,7aR)-2-ethylsulfanyl-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6,7-diol
SMILESCCS[C@]1(C)O[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O1
InChIInChI=1S/C9H16O5S/c1-3-15-9(2)13-7-6(11)5(10)4-12-8(7)14-9/h5-8,10-11H,3-4H2,1-2H3/t5-,6+,7-,8-,9+/m1/s1
InChIKeySLANBXOMBYMJEO-WUNNTHRKSA-N
XLogP-0.09
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 5-0.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S,3aR,6R,7S,7aR)-2-ethylsulfanyl-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6,7-diol with MolForge

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Related Compounds

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(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
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(2S,3S,4S,5R)-2-(hexylsulfanylmethyl)-5-methoxyoxolane-3,4-diol
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(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
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CID 53840496
(3aR,4R,7S,7aR)-4-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
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Methyl 2,3-O-(1-methylethylidene)pentopyranoside
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Frequently Asked Questions

What is the IUPAC name of (2S,3aR,6R,7S,7aR)-2-ethylsulfanyl-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6,7-diol?
The IUPAC name of (2S,3aR,6R,7S,7aR)-2-ethylsulfanyl-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6,7-diol (CID 15489181) is (2S,3aR,6R,7S,7aR)-2-ethylsulfanyl-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6,7-diol.
What is the SMILES notation for (2S,3aR,6R,7S,7aR)-2-ethylsulfanyl-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6,7-diol?
The canonical SMILES for (2S,3aR,6R,7S,7aR)-2-ethylsulfanyl-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6,7-diol is CCS[C@]1(C)O[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O1.
What is the InChIKey of (2S,3aR,6R,7S,7aR)-2-ethylsulfanyl-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6,7-diol?
The InChIKey is SLANBXOMBYMJEO-WUNNTHRKSA-N. The full InChI is InChI=1S/C9H16O5S/c1-3-15-9(2)13-7-6(11)5(10)4-12-8(7)14-9/h5-8,10-11H,3-4H2,1-2H3/t5-,6+,7-,8-,9+/m1/s1.
What are the key properties of (2S,3aR,6R,7S,7aR)-2-ethylsulfanyl-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6,7-diol?
(2S,3aR,6R,7S,7aR)-2-ethylsulfanyl-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6,7-diol has a molecular weight of 236.29 g/mol, XLogP of -0.09, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR,6R,7S,7aR)-2-ethylsulfanyl-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6,7-diol is sourced from PubChem (CID 15489181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).