[6-methylsulfanyl-7-(naphthalen-2-ylmethoxy)spiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,1'-cyclohexane]-8-yl]oxy-tri(propan-2-yl)silane

C33H50O5SSi — CID 135078189

IUPAC[6-methylsulfanyl-7-(naphthalen-2-ylmethoxy)spiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,1'-cyclohexane]-8-yl]oxy-tri(propan-2-yl)silane
SMILESCSC1OC2COC3(CCCCC3)OC2C(O[Si](C(C)C)(C(C)C)C(C)C)C1OCc1ccc2ccccc2c1
InChIInChI=1S/C33H50O5SSi/c1-22(2)40(23(3)4,24(5)6)38-30-29-28(21-35-33(37-29)17-11-8-12-18-33)36-32(39-7)31(30)34-20-25-15-16-26-13-9-10-14-27(26)19-25/h9-10,13-16,19,22-24,28-32H,8,11-12,17-18,20-21H2,1-7H3
InChIKeyXCYKDISRJDYKNU-UHFFFAOYSA-N
MW586.91 g/mol
LogP8.45
Rot. Bonds9

About [6-methylsulfanyl-7-(naphthalen-2-ylmethoxy)spiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,1'-cyclohexane]-8-yl]oxy-tri(propan-2-yl)silane

[6-methylsulfanyl-7-(naphthalen-2-ylmethoxy)spiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,1'-cyclohexane]-8-yl]oxy-tri(propan-2-yl)silane (PubChem CID 135078189) has the molecular formula C33H50O5SSi and a molecular weight of 586.91 g/mol. Its IUPAC name is [6-methylsulfanyl-7-(naphthalen-2-ylmethoxy)spiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,1'-cyclohexane]-8-yl]oxy-tri(propan-2-yl)silane.

Molecular Properties

Compound Name[6-methylsulfanyl-7-(naphthalen-2-ylmethoxy)spiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,1'-cyclohexane]-8-yl]oxy-tri(propan-2-yl)silane
PubChem CID135078189
Molecular FormulaC33H50O5SSi
Molecular Weight586.91 g/mol
Exact Mass586.31
IUPAC Name[6-methylsulfanyl-7-(naphthalen-2-ylmethoxy)spiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,1'-cyclohexane]-8-yl]oxy-tri(propan-2-yl)silane
SMILESCSC1OC2COC3(CCCCC3)OC2C(O[Si](C(C)C)(C(C)C)C(C)C)C1OCc1ccc2ccccc2c1
InChIInChI=1S/C33H50O5SSi/c1-22(2)40(23(3)4,24(5)6)38-30-29-28(21-35-33(37-29)17-11-8-12-18-33)36-32(39-7)31(30)34-20-25-15-16-26-13-9-10-14-27(26)19-25/h9-10,13-16,19,22-24,28-32H,8,11-12,17-18,20-21H2,1-7H3
InChIKeyXCYKDISRJDYKNU-UHFFFAOYSA-N
XLogP8.45
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.91
LogP ≤ 58.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze [6-methylsulfanyl-7-(naphthalen-2-ylmethoxy)spiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,1'-cyclohexane]-8-yl]oxy-tri(propan-2-yl)silane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-methylsulfanyl-7-(naphthalen-2-ylmethoxy)spiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,1'-cyclohexane]-8-yl]oxy-tri(propan-2-yl)silane?
The IUPAC name of [6-methylsulfanyl-7-(naphthalen-2-ylmethoxy)spiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,1'-cyclohexane]-8-yl]oxy-tri(propan-2-yl)silane (CID 135078189) is [6-methylsulfanyl-7-(naphthalen-2-ylmethoxy)spiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,1'-cyclohexane]-8-yl]oxy-tri(propan-2-yl)silane.
What is the SMILES notation for [6-methylsulfanyl-7-(naphthalen-2-ylmethoxy)spiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,1'-cyclohexane]-8-yl]oxy-tri(propan-2-yl)silane?
The canonical SMILES for [6-methylsulfanyl-7-(naphthalen-2-ylmethoxy)spiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,1'-cyclohexane]-8-yl]oxy-tri(propan-2-yl)silane is CSC1OC2COC3(CCCCC3)OC2C(O[Si](C(C)C)(C(C)C)C(C)C)C1OCc1ccc2ccccc2c1.
What is the InChIKey of [6-methylsulfanyl-7-(naphthalen-2-ylmethoxy)spiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,1'-cyclohexane]-8-yl]oxy-tri(propan-2-yl)silane?
The InChIKey is XCYKDISRJDYKNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H50O5SSi/c1-22(2)40(23(3)4,24(5)6)38-30-29-28(21-35-33(37-29)17-11-8-12-18-33)36-32(39-7)31(30)34-20-25-15-16-26-13-9-10-14-27(26)19-25/h9-10,13-16,19,22-24,28-32H,8,11-12,17-18,20-21H2,1-7H3.
What are the key properties of [6-methylsulfanyl-7-(naphthalen-2-ylmethoxy)spiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,1'-cyclohexane]-8-yl]oxy-tri(propan-2-yl)silane?
[6-methylsulfanyl-7-(naphthalen-2-ylmethoxy)spiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,1'-cyclohexane]-8-yl]oxy-tri(propan-2-yl)silane has a molecular weight of 586.91 g/mol, XLogP of 8.45, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-methylsulfanyl-7-(naphthalen-2-ylmethoxy)spiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,1'-cyclohexane]-8-yl]oxy-tri(propan-2-yl)silane is sourced from PubChem (CID 135078189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).