1-[[4-[bis[8-(1-hydroxyethylsulfanyl)-2,2,6,6-tetramethyl-[1,3]dioxolo[4,5-f][1,3]benzodioxol-4-yl]methyl]-2,2,6,6-tetramethyl-[1,3]dioxolo[4,5-f][1,3]benzodioxol-8-yl]sulfanyl]ethanol

C43H52O15S3 — CID 173330814

IUPAC1-[[4-[bis[8-(1-hydroxyethylsulfanyl)-2,2,6,6-tetramethyl-[1,3]dioxolo[4,5-f][1,3]benzodioxol-4-yl]methyl]-2,2,6,6-tetramethyl-[1,3]dioxolo[4,5-f][1,3]benzodioxol-8-yl]sulfanyl]ethanol
SMILESCC(O)Sc1c2c(c(C(c3c4c(c(SC(C)O)c5c3OC(C)(C)O5)OC(C)(C)O4)c3c4c(c(SC(C)O)c5c3OC(C)(C)O5)OC(C)(C)O4)c3c1OC(C)(C)O3)OC(C)(C)O2
InChIInChI=1S/C43H52O15S3/c1-16(44)59-35-29-23(47-38(4,5)53-29)20(24-30(35)54-39(6,7)48-24)19(21-25-31(55-40(8,9)49-25)36(60-17(2)45)32-26(21)50-41(10,11)56-32)22-27-33(57-42(12,13)51-27)37(61-18(3)46)34-28(22)52-43(14,15)58-34/h16-19,44-46H,1-15H3
InChIKeySHJMHJQVTCYQQJ-UHFFFAOYSA-N
MW905.07 g/mol
LogP9.20
Rot. Bonds9

About 1-[[4-[bis[8-(1-hydroxyethylsulfanyl)-2,2,6,6-tetramethyl-[1,3]dioxolo[4,5-f][1,3]benzodioxol-4-yl]methyl]-2,2,6,6-tetramethyl-[1,3]dioxolo[4,5-f][1,3]benzodioxol-8-yl]sulfanyl]ethanol

1-[[4-[bis[8-(1-hydroxyethylsulfanyl)-2,2,6,6-tetramethyl-[1,3]dioxolo[4,5-f][1,3]benzodioxol-4-yl]methyl]-2,2,6,6-tetramethyl-[1,3]dioxolo[4,5-f][1,3]benzodioxol-8-yl]sulfanyl]ethanol (PubChem CID 173330814) has the molecular formula C43H52O15S3 and a molecular weight of 905.07 g/mol. Its IUPAC name is 1-[[4-[bis[8-(1-hydroxyethylsulfanyl)-2,2,6,6-tetramethyl-[1,3]dioxolo[4,5-f][1,3]benzodioxol-4-yl]methyl]-2,2,6,6-tetramethyl-[1,3]dioxolo[4,5-f][1,3]benzodioxol-8-yl]sulfanyl]ethanol.

Molecular Properties

Compound Name1-[[4-[bis[8-(1-hydroxyethylsulfanyl)-2,2,6,6-tetramethyl-[1,3]dioxolo[4,5-f][1,3]benzodioxol-4-yl]methyl]-2,2,6,6-tetramethyl-[1,3]dioxolo[4,5-f][1,3]benzodioxol-8-yl]sulfanyl]ethanol
PubChem CID173330814
Molecular FormulaC43H52O15S3
Molecular Weight905.07 g/mol
Exact Mass904.25
IUPAC Name1-[[4-[bis[8-(1-hydroxyethylsulfanyl)-2,2,6,6-tetramethyl-[1,3]dioxolo[4,5-f][1,3]benzodioxol-4-yl]methyl]-2,2,6,6-tetramethyl-[1,3]dioxolo[4,5-f][1,3]benzodioxol-8-yl]sulfanyl]ethanol
SMILESCC(O)Sc1c2c(c(C(c3c4c(c(SC(C)O)c5c3OC(C)(C)O5)OC(C)(C)O4)c3c4c(c(SC(C)O)c5c3OC(C)(C)O5)OC(C)(C)O4)c3c1OC(C)(C)O3)OC(C)(C)O2
InChIInChI=1S/C43H52O15S3/c1-16(44)59-35-29-23(47-38(4,5)53-29)20(24-30(35)54-39(6,7)48-24)19(21-25-31(55-40(8,9)49-25)36(60-17(2)45)32-26(21)50-41(10,11)56-32)22-27-33(57-42(12,13)51-27)37(61-18(3)46)34-28(22)52-43(14,15)58-34/h16-19,44-46H,1-15H3
InChIKeySHJMHJQVTCYQQJ-UHFFFAOYSA-N
XLogP9.20
TPSA171.45 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds9
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500905.07
LogP ≤ 59.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 1-[[4-[bis[8-(1-hydroxyethylsulfanyl)-2,2,6,6-tetramethyl-[1,3]dioxolo[4,5-f][1,3]benzodioxol-4-yl]methyl]-2,2,6,6-tetramethyl-[1,3]dioxolo[4,5-f][1,3]benzodioxol-8-yl]sulfanyl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[bis[8-(1-hydroxyethylsulfanyl)-2,2,6,6-tetramethyl-[1,3]dioxolo[4,5-f][1,3]benzodioxol-4-yl]methyl]-2,2,6,6-tetramethyl-[1,3]dioxolo[4,5-f][1,3]benzodioxol-8-yl]sulfanyl]ethanol?
The IUPAC name of 1-[[4-[bis[8-(1-hydroxyethylsulfanyl)-2,2,6,6-tetramethyl-[1,3]dioxolo[4,5-f][1,3]benzodioxol-4-yl]methyl]-2,2,6,6-tetramethyl-[1,3]dioxolo[4,5-f][1,3]benzodioxol-8-yl]sulfanyl]ethanol (CID 173330814) is 1-[[4-[bis[8-(1-hydroxyethylsulfanyl)-2,2,6,6-tetramethyl-[1,3]dioxolo[4,5-f][1,3]benzodioxol-4-yl]methyl]-2,2,6,6-tetramethyl-[1,3]dioxolo[4,5-f][1,3]benzodioxol-8-yl]sulfanyl]ethanol.
What is the SMILES notation for 1-[[4-[bis[8-(1-hydroxyethylsulfanyl)-2,2,6,6-tetramethyl-[1,3]dioxolo[4,5-f][1,3]benzodioxol-4-yl]methyl]-2,2,6,6-tetramethyl-[1,3]dioxolo[4,5-f][1,3]benzodioxol-8-yl]sulfanyl]ethanol?
The canonical SMILES for 1-[[4-[bis[8-(1-hydroxyethylsulfanyl)-2,2,6,6-tetramethyl-[1,3]dioxolo[4,5-f][1,3]benzodioxol-4-yl]methyl]-2,2,6,6-tetramethyl-[1,3]dioxolo[4,5-f][1,3]benzodioxol-8-yl]sulfanyl]ethanol is CC(O)Sc1c2c(c(C(c3c4c(c(SC(C)O)c5c3OC(C)(C)O5)OC(C)(C)O4)c3c4c(c(SC(C)O)c5c3OC(C)(C)O5)OC(C)(C)O4)c3c1OC(C)(C)O3)OC(C)(C)O2.
What is the InChIKey of 1-[[4-[bis[8-(1-hydroxyethylsulfanyl)-2,2,6,6-tetramethyl-[1,3]dioxolo[4,5-f][1,3]benzodioxol-4-yl]methyl]-2,2,6,6-tetramethyl-[1,3]dioxolo[4,5-f][1,3]benzodioxol-8-yl]sulfanyl]ethanol?
The InChIKey is SHJMHJQVTCYQQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H52O15S3/c1-16(44)59-35-29-23(47-38(4,5)53-29)20(24-30(35)54-39(6,7)48-24)19(21-25-31(55-40(8,9)49-25)36(60-17(2)45)32-26(21)50-41(10,11)56-32)22-27-33(57-42(12,13)51-27)37(61-18(3)46)34-28(22)52-43(14,15)58-34/h16-19,44-46H,1-15H3.
What are the key properties of 1-[[4-[bis[8-(1-hydroxyethylsulfanyl)-2,2,6,6-tetramethyl-[1,3]dioxolo[4,5-f][1,3]benzodioxol-4-yl]methyl]-2,2,6,6-tetramethyl-[1,3]dioxolo[4,5-f][1,3]benzodioxol-8-yl]sulfanyl]ethanol?
1-[[4-[bis[8-(1-hydroxyethylsulfanyl)-2,2,6,6-tetramethyl-[1,3]dioxolo[4,5-f][1,3]benzodioxol-4-yl]methyl]-2,2,6,6-tetramethyl-[1,3]dioxolo[4,5-f][1,3]benzodioxol-8-yl]sulfanyl]ethanol has a molecular weight of 905.07 g/mol, XLogP of 9.20, 9 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[bis[8-(1-hydroxyethylsulfanyl)-2,2,6,6-tetramethyl-[1,3]dioxolo[4,5-f][1,3]benzodioxol-4-yl]methyl]-2,2,6,6-tetramethyl-[1,3]dioxolo[4,5-f][1,3]benzodioxol-8-yl]sulfanyl]ethanol is sourced from PubChem (CID 173330814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).