ethane;25-hydroxy-4,11-dioxahexacyclo[12.11.0.03,12.05,10.015,23.016,21]pentacosan-22-one

C27H46O4 — CID 90846545

IUPACethane;25-hydroxy-4,11-dioxahexacyclo[12.11.0.03,12.05,10.015,23.016,21]pentacosan-22-one
SMILESCC.CC.O=C1C2CCCCC2C2C1CC(O)C1CC3OC4CCCCC4OC3CC12
InChIInChI=1S/C23H34O4.2C2H6/c24-17-9-16-22(12-5-1-2-6-13(12)23(16)25)15-11-21-20(10-14(15)17)26-18-7-3-4-8-19(18)27-21;2*1-2/h12-22,24H,1-11H2;2*1-2H3
InChIKeyAQDLVGQBSXGNQO-UHFFFAOYSA-N
MW434.66 g/mol
LogP5.55
Rot. Bonds

About ethane;25-hydroxy-4,11-dioxahexacyclo[12.11.0.03,12.05,10.015,23.016,21]pentacosan-22-one

ethane;25-hydroxy-4,11-dioxahexacyclo[12.11.0.03,12.05,10.015,23.016,21]pentacosan-22-one (PubChem CID 90846545) has the molecular formula C27H46O4 and a molecular weight of 434.66 g/mol. Its IUPAC name is ethane;25-hydroxy-4,11-dioxahexacyclo[12.11.0.03,12.05,10.015,23.016,21]pentacosan-22-one.

Molecular Properties

Compound Nameethane;25-hydroxy-4,11-dioxahexacyclo[12.11.0.03,12.05,10.015,23.016,21]pentacosan-22-one
PubChem CID90846545
Molecular FormulaC27H46O4
Molecular Weight434.66 g/mol
Exact Mass434.34
IUPAC Nameethane;25-hydroxy-4,11-dioxahexacyclo[12.11.0.03,12.05,10.015,23.016,21]pentacosan-22-one
SMILESCC.CC.O=C1C2CCCCC2C2C1CC(O)C1CC3OC4CCCCC4OC3CC12
InChIInChI=1S/C23H34O4.2C2H6/c24-17-9-16-22(12-5-1-2-6-13(12)23(16)25)15-11-21-20(10-14(15)17)26-18-7-3-4-8-19(18)27-21;2*1-2/h12-22,24H,1-11H2;2*1-2H3
InChIKeyAQDLVGQBSXGNQO-UHFFFAOYSA-N
XLogP5.55
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.66
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethane;25-hydroxy-4,11-dioxahexacyclo[12.11.0.03,12.05,10.015,23.016,21]pentacosan-22-one?
The IUPAC name of ethane;25-hydroxy-4,11-dioxahexacyclo[12.11.0.03,12.05,10.015,23.016,21]pentacosan-22-one (CID 90846545) is ethane;25-hydroxy-4,11-dioxahexacyclo[12.11.0.03,12.05,10.015,23.016,21]pentacosan-22-one.
What is the SMILES notation for ethane;25-hydroxy-4,11-dioxahexacyclo[12.11.0.03,12.05,10.015,23.016,21]pentacosan-22-one?
The canonical SMILES for ethane;25-hydroxy-4,11-dioxahexacyclo[12.11.0.03,12.05,10.015,23.016,21]pentacosan-22-one is CC.CC.O=C1C2CCCCC2C2C1CC(O)C1CC3OC4CCCCC4OC3CC12.
What is the InChIKey of ethane;25-hydroxy-4,11-dioxahexacyclo[12.11.0.03,12.05,10.015,23.016,21]pentacosan-22-one?
The InChIKey is AQDLVGQBSXGNQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34O4.2C2H6/c24-17-9-16-22(12-5-1-2-6-13(12)23(16)25)15-11-21-20(10-14(15)17)26-18-7-3-4-8-19(18)27-21;2*1-2/h12-22,24H,1-11H2;2*1-2H3.
What are the key properties of ethane;25-hydroxy-4,11-dioxahexacyclo[12.11.0.03,12.05,10.015,23.016,21]pentacosan-22-one?
ethane;25-hydroxy-4,11-dioxahexacyclo[12.11.0.03,12.05,10.015,23.016,21]pentacosan-22-one has a molecular weight of 434.66 g/mol, XLogP of 5.55, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;25-hydroxy-4,11-dioxahexacyclo[12.11.0.03,12.05,10.015,23.016,21]pentacosan-22-one is sourced from PubChem (CID 90846545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).