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

C18H26O6S — CID 146170076

IUPAC(4aS,7S)-2,3-dimethoxy-2,3,5-trimethyl-7-phenylsulfanyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-ol
SMILESCOC1(C)OC2C(O)[C@H](Sc3ccccc3)OC(C)[C@@H]2OC1(C)OC
InChIInChI=1S/C18H26O6S/c1-11-14-15(24-18(3,21-5)17(2,20-4)23-14)13(19)16(22-11)25-12-9-7-6-8-10-12/h6-11,13-16,19H,1-5H3/t11?,13?,14-,15?,16-,17?,18?/m0/s1
InChIKeyJHXHAILUWYHROB-QOSKYOKOSA-N
MW370.47 g/mol
LogP2.39
Rot. Bonds4

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

(4aS,7S)-2,3-dimethoxy-2,3,5-trimethyl-7-phenylsulfanyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-ol (PubChem CID 146170076) has the molecular formula C18H26O6S and a molecular weight of 370.47 g/mol. Its IUPAC name is (4aS,7S)-2,3-dimethoxy-2,3,5-trimethyl-7-phenylsulfanyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-ol.

Molecular Properties

Compound Name(4aS,7S)-2,3-dimethoxy-2,3,5-trimethyl-7-phenylsulfanyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-ol
PubChem CID146170076
Molecular FormulaC18H26O6S
Molecular Weight370.47 g/mol
Exact Mass370.15
IUPAC Name(4aS,7S)-2,3-dimethoxy-2,3,5-trimethyl-7-phenylsulfanyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-ol
SMILESCOC1(C)OC2C(O)[C@H](Sc3ccccc3)OC(C)[C@@H]2OC1(C)OC
InChIInChI=1S/C18H26O6S/c1-11-14-15(24-18(3,21-5)17(2,20-4)23-14)13(19)16(22-11)25-12-9-7-6-8-10-12/h6-11,13-16,19H,1-5H3/t11?,13?,14-,15?,16-,17?,18?/m0/s1
InChIKeyJHXHAILUWYHROB-QOSKYOKOSA-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 (4aS,7S)-2,3-dimethoxy-2,3,5-trimethyl-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 (4aS,7S)-2,3-dimethoxy-2,3,5-trimethyl-7-phenylsulfanyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-ol?
The IUPAC name of (4aS,7S)-2,3-dimethoxy-2,3,5-trimethyl-7-phenylsulfanyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-ol (CID 146170076) is (4aS,7S)-2,3-dimethoxy-2,3,5-trimethyl-7-phenylsulfanyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-ol.
What is the SMILES notation for (4aS,7S)-2,3-dimethoxy-2,3,5-trimethyl-7-phenylsulfanyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-ol?
The canonical SMILES for (4aS,7S)-2,3-dimethoxy-2,3,5-trimethyl-7-phenylsulfanyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-ol is COC1(C)OC2C(O)[C@H](Sc3ccccc3)OC(C)[C@@H]2OC1(C)OC.
What is the InChIKey of (4aS,7S)-2,3-dimethoxy-2,3,5-trimethyl-7-phenylsulfanyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-ol?
The InChIKey is JHXHAILUWYHROB-QOSKYOKOSA-N. The full InChI is InChI=1S/C18H26O6S/c1-11-14-15(24-18(3,21-5)17(2,20-4)23-14)13(19)16(22-11)25-12-9-7-6-8-10-12/h6-11,13-16,19H,1-5H3/t11?,13?,14-,15?,16-,17?,18?/m0/s1.
What are the key properties of (4aS,7S)-2,3-dimethoxy-2,3,5-trimethyl-7-phenylsulfanyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-ol?
(4aS,7S)-2,3-dimethoxy-2,3,5-trimethyl-7-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 (4aS,7S)-2,3-dimethoxy-2,3,5-trimethyl-7-phenylsulfanyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-ol is sourced from PubChem (CID 146170076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).