2-[2-[[6-[2-(2-hydroxyethoxy)ethoxy]-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl]oxy]ethoxy]ethanol

C28H30O6 — CID 45141904

IUPAC2-[2-[[6-[2-(2-hydroxyethoxy)ethoxy]-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl]oxy]ethoxy]ethanol
SMILESOCCOCCOc1ccc(OCCOCCO)c2c1C1c3ccccc3C2c2ccccc21
InChIInChI=1S/C28H30O6/c29-11-13-31-15-17-33-23-9-10-24(34-18-16-32-14-12-30)28-26-20-6-2-1-5-19(20)25(27(23)28)21-7-3-4-8-22(21)26/h1-10,25-26,29-30H,11-18H2
InChIKeyNBSXNBSJTYGYQJ-UHFFFAOYSA-N
MW462.54 g/mol
LogP3.45
Rot. Bonds12

About 2-[2-[[6-[2-(2-hydroxyethoxy)ethoxy]-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl]oxy]ethoxy]ethanol

2-[2-[[6-[2-(2-hydroxyethoxy)ethoxy]-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl]oxy]ethoxy]ethanol (PubChem CID 45141904) has the molecular formula C28H30O6 and a molecular weight of 462.54 g/mol. Its IUPAC name is 2-[2-[[6-[2-(2-hydroxyethoxy)ethoxy]-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl]oxy]ethoxy]ethanol.

Molecular Properties

Compound Name2-[2-[[6-[2-(2-hydroxyethoxy)ethoxy]-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl]oxy]ethoxy]ethanol
PubChem CID45141904
Molecular FormulaC28H30O6
Molecular Weight462.54 g/mol
Exact Mass462.20
IUPAC Name2-[2-[[6-[2-(2-hydroxyethoxy)ethoxy]-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl]oxy]ethoxy]ethanol
SMILESOCCOCCOc1ccc(OCCOCCO)c2c1C1c3ccccc3C2c2ccccc21
InChIInChI=1S/C28H30O6/c29-11-13-31-15-17-33-23-9-10-24(34-18-16-32-14-12-30)28-26-20-6-2-1-5-19(20)25(27(23)28)21-7-3-4-8-22(21)26/h1-10,25-26,29-30H,11-18H2
InChIKeyNBSXNBSJTYGYQJ-UHFFFAOYSA-N
XLogP3.45
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.54
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[2-[[6-[2-(2-hydroxyethoxy)ethoxy]-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl]oxy]ethoxy]ethanol with MolForge

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Related Compounds

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4-[2-(2-hydroxyethoxy)ethoxy]-2,3-dihydro-1H-inden-1-ol
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CID 58864087

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[6-[2-(2-hydroxyethoxy)ethoxy]-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl]oxy]ethoxy]ethanol?
The IUPAC name of 2-[2-[[6-[2-(2-hydroxyethoxy)ethoxy]-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl]oxy]ethoxy]ethanol (CID 45141904) is 2-[2-[[6-[2-(2-hydroxyethoxy)ethoxy]-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl]oxy]ethoxy]ethanol.
What is the SMILES notation for 2-[2-[[6-[2-(2-hydroxyethoxy)ethoxy]-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl]oxy]ethoxy]ethanol?
The canonical SMILES for 2-[2-[[6-[2-(2-hydroxyethoxy)ethoxy]-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl]oxy]ethoxy]ethanol is OCCOCCOc1ccc(OCCOCCO)c2c1C1c3ccccc3C2c2ccccc21.
What is the InChIKey of 2-[2-[[6-[2-(2-hydroxyethoxy)ethoxy]-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl]oxy]ethoxy]ethanol?
The InChIKey is NBSXNBSJTYGYQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30O6/c29-11-13-31-15-17-33-23-9-10-24(34-18-16-32-14-12-30)28-26-20-6-2-1-5-19(20)25(27(23)28)21-7-3-4-8-22(21)26/h1-10,25-26,29-30H,11-18H2.
What are the key properties of 2-[2-[[6-[2-(2-hydroxyethoxy)ethoxy]-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl]oxy]ethoxy]ethanol?
2-[2-[[6-[2-(2-hydroxyethoxy)ethoxy]-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl]oxy]ethoxy]ethanol has a molecular weight of 462.54 g/mol, XLogP of 3.45, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[6-[2-(2-hydroxyethoxy)ethoxy]-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl]oxy]ethoxy]ethanol is sourced from PubChem (CID 45141904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).