(3aS,4R,6R,7R,7aS)-4-ethylsulfanyl-6-(hydroxymethyl)-2',2'-dimethoxyspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-7-ol

C16H28O7S — CID 162408107

IUPAC(3aS,4R,6R,7R,7aS)-4-ethylsulfanyl-6-(hydroxymethyl)-2',2'-dimethoxyspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-7-ol
SMILESCCS[C@H]1O[C@H](CO)[C@@H](O)[C@@H]2OC3(CCCCC3(OC)OC)O[C@@H]21
InChIInChI=1S/C16H28O7S/c1-4-24-14-13-12(11(18)10(9-17)21-14)22-16(23-13)8-6-5-7-15(16,19-2)20-3/h10-14,17-18H,4-9H2,1-3H3/t10-,11-,12+,13+,14-,16?/m1/s1
InChIKeyZZQIXPLUYBYBQY-CMZYBMBOSA-N
MW364.46 g/mol
LogP0.86
Rot. Bonds5

About (3aS,4R,6R,7R,7aS)-4-ethylsulfanyl-6-(hydroxymethyl)-2',2'-dimethoxyspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-7-ol

(3aS,4R,6R,7R,7aS)-4-ethylsulfanyl-6-(hydroxymethyl)-2',2'-dimethoxyspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-7-ol (PubChem CID 162408107) has the molecular formula C16H28O7S and a molecular weight of 364.46 g/mol. Its IUPAC name is (3aS,4R,6R,7R,7aS)-4-ethylsulfanyl-6-(hydroxymethyl)-2',2'-dimethoxyspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-7-ol.

Molecular Properties

Compound Name(3aS,4R,6R,7R,7aS)-4-ethylsulfanyl-6-(hydroxymethyl)-2',2'-dimethoxyspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-7-ol
PubChem CID162408107
Molecular FormulaC16H28O7S
Molecular Weight364.46 g/mol
Exact Mass364.16
IUPAC Name(3aS,4R,6R,7R,7aS)-4-ethylsulfanyl-6-(hydroxymethyl)-2',2'-dimethoxyspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-7-ol
SMILESCCS[C@H]1O[C@H](CO)[C@@H](O)[C@@H]2OC3(CCCCC3(OC)OC)O[C@@H]21
InChIInChI=1S/C16H28O7S/c1-4-24-14-13-12(11(18)10(9-17)21-14)22-16(23-13)8-6-5-7-15(16,19-2)20-3/h10-14,17-18H,4-9H2,1-3H3/t10-,11-,12+,13+,14-,16?/m1/s1
InChIKeyZZQIXPLUYBYBQY-CMZYBMBOSA-N
XLogP0.86
TPSA86.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.46
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (3aS,4R,6R,7R,7aS)-4-ethylsulfanyl-6-(hydroxymethyl)-2',2'-dimethoxyspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-7-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,6R,7R,7aS)-4-ethylsulfanyl-6-(hydroxymethyl)-2',2'-dimethoxyspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-7-ol?
The IUPAC name of (3aS,4R,6R,7R,7aS)-4-ethylsulfanyl-6-(hydroxymethyl)-2',2'-dimethoxyspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-7-ol (CID 162408107) is (3aS,4R,6R,7R,7aS)-4-ethylsulfanyl-6-(hydroxymethyl)-2',2'-dimethoxyspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-7-ol.
What is the SMILES notation for (3aS,4R,6R,7R,7aS)-4-ethylsulfanyl-6-(hydroxymethyl)-2',2'-dimethoxyspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-7-ol?
The canonical SMILES for (3aS,4R,6R,7R,7aS)-4-ethylsulfanyl-6-(hydroxymethyl)-2',2'-dimethoxyspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-7-ol is CCS[C@H]1O[C@H](CO)[C@@H](O)[C@@H]2OC3(CCCCC3(OC)OC)O[C@@H]21.
What is the InChIKey of (3aS,4R,6R,7R,7aS)-4-ethylsulfanyl-6-(hydroxymethyl)-2',2'-dimethoxyspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-7-ol?
The InChIKey is ZZQIXPLUYBYBQY-CMZYBMBOSA-N. The full InChI is InChI=1S/C16H28O7S/c1-4-24-14-13-12(11(18)10(9-17)21-14)22-16(23-13)8-6-5-7-15(16,19-2)20-3/h10-14,17-18H,4-9H2,1-3H3/t10-,11-,12+,13+,14-,16?/m1/s1.
What are the key properties of (3aS,4R,6R,7R,7aS)-4-ethylsulfanyl-6-(hydroxymethyl)-2',2'-dimethoxyspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-7-ol?
(3aS,4R,6R,7R,7aS)-4-ethylsulfanyl-6-(hydroxymethyl)-2',2'-dimethoxyspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-7-ol has a molecular weight of 364.46 g/mol, XLogP of 0.86, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,6R,7R,7aS)-4-ethylsulfanyl-6-(hydroxymethyl)-2',2'-dimethoxyspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-7-ol is sourced from PubChem (CID 162408107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).