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

C18H26O7S — CID 135027121

IUPAC(2S,3S,4aR,7R,8R,8aR)-5-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-7-phenylsulfanyl-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](Sc3ccccc3)OC(CO)[C@H]2O[C@]1(C)OC
InChIInChI=1S/C18H26O7S/c1-17(21-3)18(2,22-4)25-15-13(20)16(23-12(10-19)14(15)24-17)26-11-8-6-5-7-9-11/h5-9,12-16,19-20H,10H2,1-4H3/t12?,13-,14-,15-,16-,17+,18+/m1/s1
InChIKeyLKDBGATZWLGSIW-JSLONODVSA-N
MW386.47 g/mol
LogP1.37
Rot. Bonds5

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

(2S,3S,4aR,7R,8R,8aR)-5-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-7-phenylsulfanyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-ol (PubChem CID 135027121) has the molecular formula C18H26O7S and a molecular weight of 386.47 g/mol. Its IUPAC name is (2S,3S,4aR,7R,8R,8aR)-5-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-7-phenylsulfanyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-ol.

Molecular Properties

Compound Name(2S,3S,4aR,7R,8R,8aR)-5-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-7-phenylsulfanyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-ol
PubChem CID135027121
Molecular FormulaC18H26O7S
Molecular Weight386.47 g/mol
Exact Mass386.14
IUPAC Name(2S,3S,4aR,7R,8R,8aR)-5-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-7-phenylsulfanyl-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](Sc3ccccc3)OC(CO)[C@H]2O[C@]1(C)OC
InChIInChI=1S/C18H26O7S/c1-17(21-3)18(2,22-4)25-15-13(20)16(23-12(10-19)14(15)24-17)26-11-8-6-5-7-9-11/h5-9,12-16,19-20H,10H2,1-4H3/t12?,13-,14-,15-,16-,17+,18+/m1/s1
InChIKeyLKDBGATZWLGSIW-JSLONODVSA-N
XLogP1.37
TPSA86.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4aR,7R,8R,8aR)-5-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-7-phenylsulfanyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-ol?
The IUPAC name of (2S,3S,4aR,7R,8R,8aR)-5-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-7-phenylsulfanyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-ol (CID 135027121) is (2S,3S,4aR,7R,8R,8aR)-5-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-7-phenylsulfanyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-ol.
What is the SMILES notation for (2S,3S,4aR,7R,8R,8aR)-5-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-7-phenylsulfanyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-ol?
The canonical SMILES for (2S,3S,4aR,7R,8R,8aR)-5-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-7-phenylsulfanyl-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](Sc3ccccc3)OC(CO)[C@H]2O[C@]1(C)OC.
What is the InChIKey of (2S,3S,4aR,7R,8R,8aR)-5-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-7-phenylsulfanyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-ol?
The InChIKey is LKDBGATZWLGSIW-JSLONODVSA-N. The full InChI is InChI=1S/C18H26O7S/c1-17(21-3)18(2,22-4)25-15-13(20)16(23-12(10-19)14(15)24-17)26-11-8-6-5-7-9-11/h5-9,12-16,19-20H,10H2,1-4H3/t12?,13-,14-,15-,16-,17+,18+/m1/s1.
What are the key properties of (2S,3S,4aR,7R,8R,8aR)-5-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-7-phenylsulfanyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-ol?
(2S,3S,4aR,7R,8R,8aR)-5-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-7-phenylsulfanyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-ol has a molecular weight of 386.47 g/mol, XLogP of 1.37, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4aR,7R,8R,8aR)-5-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-7-phenylsulfanyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-ol is sourced from PubChem (CID 135027121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).