4-hydroxy-4-[7-[1-hydroxy-4-oxo-2,3-di(propan-2-yloxy)cyclobut-2-en-1-yl]hepta-1,6-diynyl]-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one

C27H36O8 — CID 14916192

IUPAC4-hydroxy-4-[7-[1-hydroxy-4-oxo-2,3-di(propan-2-yloxy)cyclobut-2-en-1-yl]hepta-1,6-diynyl]-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one
SMILESCC(C)OC1=C(OC(C)C)C(O)(C#CCCCC#CC2(O)C(=O)C(OC(C)C)=C2OC(C)C)C1=O
InChIInChI=1S/C27H36O8/c1-16(2)32-20-22(28)26(30,24(20)34-18(5)6)14-12-10-9-11-13-15-27(31)23(29)21(33-17(3)4)25(27)35-19(7)8/h16-19,30-31H,9-11H2,1-8H3
InChIKeyIDRWFWQFNGOAIK-UHFFFAOYSA-N
MW488.58 g/mol
LogP2.91
Rot. Bonds10

About 4-hydroxy-4-[7-[1-hydroxy-4-oxo-2,3-di(propan-2-yloxy)cyclobut-2-en-1-yl]hepta-1,6-diynyl]-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one

4-hydroxy-4-[7-[1-hydroxy-4-oxo-2,3-di(propan-2-yloxy)cyclobut-2-en-1-yl]hepta-1,6-diynyl]-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one (PubChem CID 14916192) has the molecular formula C27H36O8 and a molecular weight of 488.58 g/mol. Its IUPAC name is 4-hydroxy-4-[7-[1-hydroxy-4-oxo-2,3-di(propan-2-yloxy)cyclobut-2-en-1-yl]hepta-1,6-diynyl]-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one.

Molecular Properties

Compound Name4-hydroxy-4-[7-[1-hydroxy-4-oxo-2,3-di(propan-2-yloxy)cyclobut-2-en-1-yl]hepta-1,6-diynyl]-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one
PubChem CID14916192
Molecular FormulaC27H36O8
Molecular Weight488.58 g/mol
Exact Mass488.24
IUPAC Name4-hydroxy-4-[7-[1-hydroxy-4-oxo-2,3-di(propan-2-yloxy)cyclobut-2-en-1-yl]hepta-1,6-diynyl]-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one
SMILESCC(C)OC1=C(OC(C)C)C(O)(C#CCCCC#CC2(O)C(=O)C(OC(C)C)=C2OC(C)C)C1=O
InChIInChI=1S/C27H36O8/c1-16(2)32-20-22(28)26(30,24(20)34-18(5)6)14-12-10-9-11-13-15-27(31)23(29)21(33-17(3)4)25(27)35-19(7)8/h16-19,30-31H,9-11H2,1-8H3
InChIKeyIDRWFWQFNGOAIK-UHFFFAOYSA-N
XLogP2.91
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.58
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-[7-[1-hydroxy-4-oxo-2,3-di(propan-2-yloxy)cyclobut-2-en-1-yl]hepta-1,6-diynyl]-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one?
The IUPAC name of 4-hydroxy-4-[7-[1-hydroxy-4-oxo-2,3-di(propan-2-yloxy)cyclobut-2-en-1-yl]hepta-1,6-diynyl]-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one (CID 14916192) is 4-hydroxy-4-[7-[1-hydroxy-4-oxo-2,3-di(propan-2-yloxy)cyclobut-2-en-1-yl]hepta-1,6-diynyl]-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one.
What is the SMILES notation for 4-hydroxy-4-[7-[1-hydroxy-4-oxo-2,3-di(propan-2-yloxy)cyclobut-2-en-1-yl]hepta-1,6-diynyl]-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one?
The canonical SMILES for 4-hydroxy-4-[7-[1-hydroxy-4-oxo-2,3-di(propan-2-yloxy)cyclobut-2-en-1-yl]hepta-1,6-diynyl]-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one is CC(C)OC1=C(OC(C)C)C(O)(C#CCCCC#CC2(O)C(=O)C(OC(C)C)=C2OC(C)C)C1=O.
What is the InChIKey of 4-hydroxy-4-[7-[1-hydroxy-4-oxo-2,3-di(propan-2-yloxy)cyclobut-2-en-1-yl]hepta-1,6-diynyl]-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one?
The InChIKey is IDRWFWQFNGOAIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36O8/c1-16(2)32-20-22(28)26(30,24(20)34-18(5)6)14-12-10-9-11-13-15-27(31)23(29)21(33-17(3)4)25(27)35-19(7)8/h16-19,30-31H,9-11H2,1-8H3.
What are the key properties of 4-hydroxy-4-[7-[1-hydroxy-4-oxo-2,3-di(propan-2-yloxy)cyclobut-2-en-1-yl]hepta-1,6-diynyl]-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one?
4-hydroxy-4-[7-[1-hydroxy-4-oxo-2,3-di(propan-2-yloxy)cyclobut-2-en-1-yl]hepta-1,6-diynyl]-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one has a molecular weight of 488.58 g/mol, XLogP of 2.91, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-[7-[1-hydroxy-4-oxo-2,3-di(propan-2-yloxy)cyclobut-2-en-1-yl]hepta-1,6-diynyl]-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one is sourced from PubChem (CID 14916192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).