(2S,3S,4aR,5R,7R,8S,8aR)-5-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-7-(4-methylphenyl)sulfanyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-ol

C19H28O7S — CID 122378860

IUPAC(2S,3S,4aR,5R,7R,8S,8aR)-5-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-7-(4-methylphenyl)sulfanyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-ol
SMILESCO[C@@]1(C)O[C@@H]2[C@H](O)[C@@H](Sc3ccc(C)cc3)O[C@H](CO)[C@H]2O[C@]1(C)OC
InChIInChI=1S/C19H28O7S/c1-11-6-8-12(9-7-11)27-17-14(21)16-15(13(10-20)24-17)25-18(2,22-4)19(3,23-5)26-16/h6-9,13-17,20-21H,10H2,1-5H3/t13-,14+,15-,16-,17-,18+,19+/m1/s1
InChIKeyRYRNMMMLAVOZLY-YDWBTVLJSA-N
MW400.49 g/mol
LogP1.67
Rot. Bonds5

About (2S,3S,4aR,5R,7R,8S,8aR)-5-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-7-(4-methylphenyl)sulfanyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-ol

(2S,3S,4aR,5R,7R,8S,8aR)-5-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-7-(4-methylphenyl)sulfanyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-ol (PubChem CID 122378860) has the molecular formula C19H28O7S and a molecular weight of 400.49 g/mol. Its IUPAC name is (2S,3S,4aR,5R,7R,8S,8aR)-5-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-7-(4-methylphenyl)sulfanyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-ol.

Molecular Properties

Compound Name(2S,3S,4aR,5R,7R,8S,8aR)-5-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-7-(4-methylphenyl)sulfanyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-ol
PubChem CID122378860
Molecular FormulaC19H28O7S
Molecular Weight400.49 g/mol
Exact Mass400.16
IUPAC Name(2S,3S,4aR,5R,7R,8S,8aR)-5-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-7-(4-methylphenyl)sulfanyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-ol
SMILESCO[C@@]1(C)O[C@@H]2[C@H](O)[C@@H](Sc3ccc(C)cc3)O[C@H](CO)[C@H]2O[C@]1(C)OC
InChIInChI=1S/C19H28O7S/c1-11-6-8-12(9-7-11)27-17-14(21)16-15(13(10-20)24-17)25-18(2,22-4)19(3,23-5)26-16/h6-9,13-17,20-21H,10H2,1-5H3/t13-,14+,15-,16-,17-,18+,19+/m1/s1
InChIKeyRYRNMMMLAVOZLY-YDWBTVLJSA-N
XLogP1.67
TPSA86.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.49
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S,3S,4aR,5R,7R,8S,8aR)-5-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-7-(4-methylphenyl)sulfanyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-ol with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4aR,5R,7R,8S,8aR)-5-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-7-(4-methylphenyl)sulfanyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-ol?
The IUPAC name of (2S,3S,4aR,5R,7R,8S,8aR)-5-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-7-(4-methylphenyl)sulfanyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-ol (CID 122378860) is (2S,3S,4aR,5R,7R,8S,8aR)-5-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-7-(4-methylphenyl)sulfanyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-ol.
What is the SMILES notation for (2S,3S,4aR,5R,7R,8S,8aR)-5-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-7-(4-methylphenyl)sulfanyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-ol?
The canonical SMILES for (2S,3S,4aR,5R,7R,8S,8aR)-5-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-7-(4-methylphenyl)sulfanyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-ol is CO[C@@]1(C)O[C@@H]2[C@H](O)[C@@H](Sc3ccc(C)cc3)O[C@H](CO)[C@H]2O[C@]1(C)OC.
What is the InChIKey of (2S,3S,4aR,5R,7R,8S,8aR)-5-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-7-(4-methylphenyl)sulfanyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-ol?
The InChIKey is RYRNMMMLAVOZLY-YDWBTVLJSA-N. The full InChI is InChI=1S/C19H28O7S/c1-11-6-8-12(9-7-11)27-17-14(21)16-15(13(10-20)24-17)25-18(2,22-4)19(3,23-5)26-16/h6-9,13-17,20-21H,10H2,1-5H3/t13-,14+,15-,16-,17-,18+,19+/m1/s1.
What are the key properties of (2S,3S,4aR,5R,7R,8S,8aR)-5-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-7-(4-methylphenyl)sulfanyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-ol?
(2S,3S,4aR,5R,7R,8S,8aR)-5-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-7-(4-methylphenyl)sulfanyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-ol has a molecular weight of 400.49 g/mol, XLogP of 1.67, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4aR,5R,7R,8S,8aR)-5-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-7-(4-methylphenyl)sulfanyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-ol is sourced from PubChem (CID 122378860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).