(2R,3R,4aS,5S,7S,8R,8aR)-8-butoxy-2,3-dimethoxy-2,3,5-trimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxine-7-thiol

C16H30O6S — CID 89141818

IUPAC(2R,3R,4aS,5S,7S,8R,8aR)-8-butoxy-2,3-dimethoxy-2,3,5-trimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxine-7-thiol
SMILESCCCCO[C@@H]1[C@@H]2O[C@@](C)(OC)[C@](C)(OC)O[C@H]2[C@H](C)O[C@H]1S
InChIInChI=1S/C16H30O6S/c1-7-8-9-19-13-12-11(10(2)20-14(13)23)21-15(3,17-5)16(4,18-6)22-12/h10-14,23H,7-9H2,1-6H3/t10-,11-,12+,13+,14-,15+,16+/m0/s1
InChIKeyHSBWZTVCDZUWSX-OBKMEXPCSA-N
MW350.48 g/mol
LogP2.36
Rot. Bonds6

About (2R,3R,4aS,5S,7S,8R,8aR)-8-butoxy-2,3-dimethoxy-2,3,5-trimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxine-7-thiol

(2R,3R,4aS,5S,7S,8R,8aR)-8-butoxy-2,3-dimethoxy-2,3,5-trimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxine-7-thiol (PubChem CID 89141818) has the molecular formula C16H30O6S and a molecular weight of 350.48 g/mol. Its IUPAC name is (2R,3R,4aS,5S,7S,8R,8aR)-8-butoxy-2,3-dimethoxy-2,3,5-trimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxine-7-thiol.

Molecular Properties

Compound Name(2R,3R,4aS,5S,7S,8R,8aR)-8-butoxy-2,3-dimethoxy-2,3,5-trimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxine-7-thiol
PubChem CID89141818
Molecular FormulaC16H30O6S
Molecular Weight350.48 g/mol
Exact Mass350.18
IUPAC Name(2R,3R,4aS,5S,7S,8R,8aR)-8-butoxy-2,3-dimethoxy-2,3,5-trimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxine-7-thiol
SMILESCCCCO[C@@H]1[C@@H]2O[C@@](C)(OC)[C@](C)(OC)O[C@H]2[C@H](C)O[C@H]1S
InChIInChI=1S/C16H30O6S/c1-7-8-9-19-13-12-11(10(2)20-14(13)23)21-15(3,17-5)16(4,18-6)22-12/h10-14,23H,7-9H2,1-6H3/t10-,11-,12+,13+,14-,15+,16+/m0/s1
InChIKeyHSBWZTVCDZUWSX-OBKMEXPCSA-N
XLogP2.36
TPSA55.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.48
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2R,3R,4aS,5S,7S,8R,8aR)-8-butoxy-2,3-dimethoxy-2,3,5-trimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxine-7-thiol with MolForge

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Related Compounds

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CID 87674208
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CID 101086702
[(3S,4aS,5R,8S,8aR)-5-butoxy-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-yl] 4-nitrobenzoate
CID 126590873
(2S,3R,6S)-3,4,5-tributoxy-2-methyl-6-propan-2-yloxane
CID 71163839
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CID 90243958
(2R,3S,4S,5R)-2,3,4,6-tetramethyl-5-pentoxyoxane
CID 59926190
(3R)-3-[(3R)-3-[[(2R,3R,4aS,5S,7R,8R,8aR)-2,3-dimethoxy-2,3,5-trimethyl-8-[(2S,3R,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-7-yl]oxy]decanoyl]oxydecanoic acid
CID 10819877
[(2R,3S,5R)-5-butoxy-4-hydroxy-2-methoxy-6-methyloxan-3-yl] acetate
CID 90360142
2-butoxy-3-methyloxirane;2-(trifluoromethyl)oxirane
CID 158078208
(2R,3R)-5-butoxy-3-ethenyl-2,3-dimethyloxolane
CID 135009088
2-butoxy-4,6-dimethyloxane-3,4,5-triol
CID 162936951
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CID 59351912

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4aS,5S,7S,8R,8aR)-8-butoxy-2,3-dimethoxy-2,3,5-trimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxine-7-thiol?
The IUPAC name of (2R,3R,4aS,5S,7S,8R,8aR)-8-butoxy-2,3-dimethoxy-2,3,5-trimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxine-7-thiol (CID 89141818) is (2R,3R,4aS,5S,7S,8R,8aR)-8-butoxy-2,3-dimethoxy-2,3,5-trimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxine-7-thiol.
What is the SMILES notation for (2R,3R,4aS,5S,7S,8R,8aR)-8-butoxy-2,3-dimethoxy-2,3,5-trimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxine-7-thiol?
The canonical SMILES for (2R,3R,4aS,5S,7S,8R,8aR)-8-butoxy-2,3-dimethoxy-2,3,5-trimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxine-7-thiol is CCCCO[C@@H]1[C@@H]2O[C@@](C)(OC)[C@](C)(OC)O[C@H]2[C@H](C)O[C@H]1S.
What is the InChIKey of (2R,3R,4aS,5S,7S,8R,8aR)-8-butoxy-2,3-dimethoxy-2,3,5-trimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxine-7-thiol?
The InChIKey is HSBWZTVCDZUWSX-OBKMEXPCSA-N. The full InChI is InChI=1S/C16H30O6S/c1-7-8-9-19-13-12-11(10(2)20-14(13)23)21-15(3,17-5)16(4,18-6)22-12/h10-14,23H,7-9H2,1-6H3/t10-,11-,12+,13+,14-,15+,16+/m0/s1.
What are the key properties of (2R,3R,4aS,5S,7S,8R,8aR)-8-butoxy-2,3-dimethoxy-2,3,5-trimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxine-7-thiol?
(2R,3R,4aS,5S,7S,8R,8aR)-8-butoxy-2,3-dimethoxy-2,3,5-trimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxine-7-thiol has a molecular weight of 350.48 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4aS,5S,7S,8R,8aR)-8-butoxy-2,3-dimethoxy-2,3,5-trimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxine-7-thiol is sourced from PubChem (CID 89141818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).