(7S)-6-[2-[2-[[(7R)-8,9-bis[2-(2-methoxyethoxy)ethoxy]-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl]oxy]ethoxy]ethoxy]-8,9-bis[2-(2-methoxyethoxy)ethoxy]-2,4,10-trioxatricyclo[3.3.1.13,7]decane

C38H66O21 — CID 168771003

IUPAC(7S)-6-[2-[2-[[(7R)-8,9-bis[2-(2-methoxyethoxy)ethoxy]-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl]oxy]ethoxy]ethoxy]-8,9-bis[2-(2-methoxyethoxy)ethoxy]-2,4,10-trioxatricyclo[3.3.1.13,7]decane
SMILESCOCCOCCOC1C2OC3OC1C(OCCOCCOC1C4OC5OC(C4OCCOCCOC)C(OCCOCCOC)[C@@H]1O5)[C@H](O3)C2OCCOCCOC
InChIInChI=1S/C38H66O21/c1-39-5-9-43-13-19-48-25-31-26(49-20-14-44-10-6-40-2)34-29(33(25)56-37(54-31)57-34)52-23-17-47-18-24-53-30-35-27(50-21-15-45-11-7-41-3)32-28(36(30)59-38(55-32)58-35)51-22-16-46-12-8-42-4/h25-38H,5-24H2,1-4H3/t25?,26?,27?,28?,29?,30?,31?,32?,33-,34?,35+,36?,37?,38?
InChIKeyGLKUFFSAHZTGLA-VTRZQHGGSA-N
MW858.92 g/mol
LogP-1.07
Rot. Bonds36

About (7S)-6-[2-[2-[[(7R)-8,9-bis[2-(2-methoxyethoxy)ethoxy]-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl]oxy]ethoxy]ethoxy]-8,9-bis[2-(2-methoxyethoxy)ethoxy]-2,4,10-trioxatricyclo[3.3.1.13,7]decane

(7S)-6-[2-[2-[[(7R)-8,9-bis[2-(2-methoxyethoxy)ethoxy]-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl]oxy]ethoxy]ethoxy]-8,9-bis[2-(2-methoxyethoxy)ethoxy]-2,4,10-trioxatricyclo[3.3.1.13,7]decane (PubChem CID 168771003) has the molecular formula C38H66O21 and a molecular weight of 858.92 g/mol. Its IUPAC name is (7S)-6-[2-[2-[[(7R)-8,9-bis[2-(2-methoxyethoxy)ethoxy]-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl]oxy]ethoxy]ethoxy]-8,9-bis[2-(2-methoxyethoxy)ethoxy]-2,4,10-trioxatricyclo[3.3.1.13,7]decane.

Molecular Properties

Compound Name(7S)-6-[2-[2-[[(7R)-8,9-bis[2-(2-methoxyethoxy)ethoxy]-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl]oxy]ethoxy]ethoxy]-8,9-bis[2-(2-methoxyethoxy)ethoxy]-2,4,10-trioxatricyclo[3.3.1.13,7]decane
PubChem CID168771003
Molecular FormulaC38H66O21
Molecular Weight858.92 g/mol
Exact Mass858.41
IUPAC Name(7S)-6-[2-[2-[[(7R)-8,9-bis[2-(2-methoxyethoxy)ethoxy]-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl]oxy]ethoxy]ethoxy]-8,9-bis[2-(2-methoxyethoxy)ethoxy]-2,4,10-trioxatricyclo[3.3.1.13,7]decane
SMILESCOCCOCCOC1C2OC3OC1C(OCCOCCOC1C4OC5OC(C4OCCOCCOC)C(OCCOCCOC)[C@@H]1O5)[C@H](O3)C2OCCOCCOC
InChIInChI=1S/C38H66O21/c1-39-5-9-43-13-19-48-25-31-26(49-20-14-44-10-6-40-2)34-29(33(25)56-37(54-31)57-34)52-23-17-47-18-24-53-30-35-27(50-21-15-45-11-7-41-3)32-28(36(30)59-38(55-32)58-35)51-22-16-46-12-8-42-4/h25-38H,5-24H2,1-4H3/t25?,26?,27?,28?,29?,30?,31?,32?,33-,34?,35+,36?,37?,38?
InChIKeyGLKUFFSAHZTGLA-VTRZQHGGSA-N
XLogP-1.07
TPSA193.83 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds36
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500858.92
LogP ≤ 5-1.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze (7S)-6-[2-[2-[[(7R)-8,9-bis[2-(2-methoxyethoxy)ethoxy]-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl]oxy]ethoxy]ethoxy]-8,9-bis[2-(2-methoxyethoxy)ethoxy]-2,4,10-trioxatricyclo[3.3.1.13,7]decane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S)-6-[2-[2-[[(7R)-8,9-bis[2-(2-methoxyethoxy)ethoxy]-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl]oxy]ethoxy]ethoxy]-8,9-bis[2-(2-methoxyethoxy)ethoxy]-2,4,10-trioxatricyclo[3.3.1.13,7]decane?
The IUPAC name of (7S)-6-[2-[2-[[(7R)-8,9-bis[2-(2-methoxyethoxy)ethoxy]-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl]oxy]ethoxy]ethoxy]-8,9-bis[2-(2-methoxyethoxy)ethoxy]-2,4,10-trioxatricyclo[3.3.1.13,7]decane (CID 168771003) is (7S)-6-[2-[2-[[(7R)-8,9-bis[2-(2-methoxyethoxy)ethoxy]-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl]oxy]ethoxy]ethoxy]-8,9-bis[2-(2-methoxyethoxy)ethoxy]-2,4,10-trioxatricyclo[3.3.1.13,7]decane.
What is the SMILES notation for (7S)-6-[2-[2-[[(7R)-8,9-bis[2-(2-methoxyethoxy)ethoxy]-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl]oxy]ethoxy]ethoxy]-8,9-bis[2-(2-methoxyethoxy)ethoxy]-2,4,10-trioxatricyclo[3.3.1.13,7]decane?
The canonical SMILES for (7S)-6-[2-[2-[[(7R)-8,9-bis[2-(2-methoxyethoxy)ethoxy]-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl]oxy]ethoxy]ethoxy]-8,9-bis[2-(2-methoxyethoxy)ethoxy]-2,4,10-trioxatricyclo[3.3.1.13,7]decane is COCCOCCOC1C2OC3OC1C(OCCOCCOC1C4OC5OC(C4OCCOCCOC)C(OCCOCCOC)[C@@H]1O5)[C@H](O3)C2OCCOCCOC.
What is the InChIKey of (7S)-6-[2-[2-[[(7R)-8,9-bis[2-(2-methoxyethoxy)ethoxy]-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl]oxy]ethoxy]ethoxy]-8,9-bis[2-(2-methoxyethoxy)ethoxy]-2,4,10-trioxatricyclo[3.3.1.13,7]decane?
The InChIKey is GLKUFFSAHZTGLA-VTRZQHGGSA-N. The full InChI is InChI=1S/C38H66O21/c1-39-5-9-43-13-19-48-25-31-26(49-20-14-44-10-6-40-2)34-29(33(25)56-37(54-31)57-34)52-23-17-47-18-24-53-30-35-27(50-21-15-45-11-7-41-3)32-28(36(30)59-38(55-32)58-35)51-22-16-46-12-8-42-4/h25-38H,5-24H2,1-4H3/t25?,26?,27?,28?,29?,30?,31?,32?,33-,34?,35+,36?,37?,38?.
What are the key properties of (7S)-6-[2-[2-[[(7R)-8,9-bis[2-(2-methoxyethoxy)ethoxy]-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl]oxy]ethoxy]ethoxy]-8,9-bis[2-(2-methoxyethoxy)ethoxy]-2,4,10-trioxatricyclo[3.3.1.13,7]decane?
(7S)-6-[2-[2-[[(7R)-8,9-bis[2-(2-methoxyethoxy)ethoxy]-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl]oxy]ethoxy]ethoxy]-8,9-bis[2-(2-methoxyethoxy)ethoxy]-2,4,10-trioxatricyclo[3.3.1.13,7]decane has a molecular weight of 858.92 g/mol, XLogP of -1.07, 36 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-6-[2-[2-[[(7R)-8,9-bis[2-(2-methoxyethoxy)ethoxy]-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl]oxy]ethoxy]ethoxy]-8,9-bis[2-(2-methoxyethoxy)ethoxy]-2,4,10-trioxatricyclo[3.3.1.13,7]decane is sourced from PubChem (CID 168771003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).