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

C18H26O6S — CID 122402596

IUPAC(2S,3S,4aS,5R,7S,8S,8aR)-2,3-dimethoxy-2,3,7-trimethyl-5-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](C)O[C@H](Sc3ccccc3)[C@H]2O[C@]1(C)OC
InChIInChI=1S/C18H26O6S/c1-11-13(19)14-15(16(22-11)25-12-9-7-6-8-10-12)24-18(3,21-5)17(2,20-4)23-14/h6-11,13-16,19H,1-5H3/t11-,13-,14+,15-,16+,17-,18-/m0/s1
InChIKeyQEEMIRZWMZNZSL-YDWPQYDOSA-N
MW370.47 g/mol
LogP2.39
Rot. Bonds4

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

(2S,3S,4aS,5R,7S,8S,8aR)-2,3-dimethoxy-2,3,7-trimethyl-5-phenylsulfanyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-ol (PubChem CID 122402596) has the molecular formula C18H26O6S and a molecular weight of 370.47 g/mol. Its IUPAC name is (2S,3S,4aS,5R,7S,8S,8aR)-2,3-dimethoxy-2,3,7-trimethyl-5-phenylsulfanyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-ol.

Molecular Properties

Compound Name(2S,3S,4aS,5R,7S,8S,8aR)-2,3-dimethoxy-2,3,7-trimethyl-5-phenylsulfanyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-ol
PubChem CID122402596
Molecular FormulaC18H26O6S
Molecular Weight370.47 g/mol
Exact Mass370.15
IUPAC Name(2S,3S,4aS,5R,7S,8S,8aR)-2,3-dimethoxy-2,3,7-trimethyl-5-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](C)O[C@H](Sc3ccccc3)[C@H]2O[C@]1(C)OC
InChIInChI=1S/C18H26O6S/c1-11-13(19)14-15(16(22-11)25-12-9-7-6-8-10-12)24-18(3,21-5)17(2,20-4)23-14/h6-11,13-16,19H,1-5H3/t11-,13-,14+,15-,16+,17-,18-/m0/s1
InChIKeyQEEMIRZWMZNZSL-YDWPQYDOSA-N
XLogP2.39
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S,3S,4aS,5R,7S,8S,8aR)-2,3-dimethoxy-2,3,7-trimethyl-5-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,4aS,5R,7S,8S,8aR)-2,3-dimethoxy-2,3,7-trimethyl-5-phenylsulfanyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-ol?
The IUPAC name of (2S,3S,4aS,5R,7S,8S,8aR)-2,3-dimethoxy-2,3,7-trimethyl-5-phenylsulfanyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-ol (CID 122402596) is (2S,3S,4aS,5R,7S,8S,8aR)-2,3-dimethoxy-2,3,7-trimethyl-5-phenylsulfanyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-ol.
What is the SMILES notation for (2S,3S,4aS,5R,7S,8S,8aR)-2,3-dimethoxy-2,3,7-trimethyl-5-phenylsulfanyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-ol?
The canonical SMILES for (2S,3S,4aS,5R,7S,8S,8aR)-2,3-dimethoxy-2,3,7-trimethyl-5-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](C)O[C@H](Sc3ccccc3)[C@H]2O[C@]1(C)OC.
What is the InChIKey of (2S,3S,4aS,5R,7S,8S,8aR)-2,3-dimethoxy-2,3,7-trimethyl-5-phenylsulfanyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-ol?
The InChIKey is QEEMIRZWMZNZSL-YDWPQYDOSA-N. The full InChI is InChI=1S/C18H26O6S/c1-11-13(19)14-15(16(22-11)25-12-9-7-6-8-10-12)24-18(3,21-5)17(2,20-4)23-14/h6-11,13-16,19H,1-5H3/t11-,13-,14+,15-,16+,17-,18-/m0/s1.
What are the key properties of (2S,3S,4aS,5R,7S,8S,8aR)-2,3-dimethoxy-2,3,7-trimethyl-5-phenylsulfanyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-ol?
(2S,3S,4aS,5R,7S,8S,8aR)-2,3-dimethoxy-2,3,7-trimethyl-5-phenylsulfanyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-ol has a molecular weight of 370.47 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4aS,5R,7S,8S,8aR)-2,3-dimethoxy-2,3,7-trimethyl-5-phenylsulfanyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-ol is sourced from PubChem (CID 122402596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).