4-hydroxy-2,3-di(propan-2-yloxy)-4-(3,3,6,6-tetramethoxycyclohexa-1,4-dien-1-yl)cyclobut-2-en-1-one

C20H30O8 — CID 11047614

IUPAC4-hydroxy-2,3-di(propan-2-yloxy)-4-(3,3,6,6-tetramethoxycyclohexa-1,4-dien-1-yl)cyclobut-2-en-1-one
SMILESCOC1(OC)C=CC(OC)(OC)C(C2(O)C(=O)C(OC(C)C)=C2OC(C)C)=C1
InChIInChI=1S/C20H30O8/c1-12(2)27-15-16(21)20(22,17(15)28-13(3)4)14-11-18(23-5,24-6)9-10-19(14,25-7)26-8/h9-13,22H,1-8H3
InChIKeyHJZOYLGFKOKDJQ-UHFFFAOYSA-N
MW398.45 g/mol
LogP1.84
Rot. Bonds9

About 4-hydroxy-2,3-di(propan-2-yloxy)-4-(3,3,6,6-tetramethoxycyclohexa-1,4-dien-1-yl)cyclobut-2-en-1-one

4-hydroxy-2,3-di(propan-2-yloxy)-4-(3,3,6,6-tetramethoxycyclohexa-1,4-dien-1-yl)cyclobut-2-en-1-one (PubChem CID 11047614) has the molecular formula C20H30O8 and a molecular weight of 398.45 g/mol. Its IUPAC name is 4-hydroxy-2,3-di(propan-2-yloxy)-4-(3,3,6,6-tetramethoxycyclohexa-1,4-dien-1-yl)cyclobut-2-en-1-one.

Molecular Properties

Compound Name4-hydroxy-2,3-di(propan-2-yloxy)-4-(3,3,6,6-tetramethoxycyclohexa-1,4-dien-1-yl)cyclobut-2-en-1-one
PubChem CID11047614
Molecular FormulaC20H30O8
Molecular Weight398.45 g/mol
Exact Mass398.19
IUPAC Name4-hydroxy-2,3-di(propan-2-yloxy)-4-(3,3,6,6-tetramethoxycyclohexa-1,4-dien-1-yl)cyclobut-2-en-1-one
SMILESCOC1(OC)C=CC(OC)(OC)C(C2(O)C(=O)C(OC(C)C)=C2OC(C)C)=C1
InChIInChI=1S/C20H30O8/c1-12(2)27-15-16(21)20(22,17(15)28-13(3)4)14-11-18(23-5,24-6)9-10-19(14,25-7)26-8/h9-13,22H,1-8H3
InChIKeyHJZOYLGFKOKDJQ-UHFFFAOYSA-N
XLogP1.84
TPSA92.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.45
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2,3-di(propan-2-yloxy)-4-(3,3,6,6-tetramethoxycyclohexa-1,4-dien-1-yl)cyclobut-2-en-1-one?
The IUPAC name of 4-hydroxy-2,3-di(propan-2-yloxy)-4-(3,3,6,6-tetramethoxycyclohexa-1,4-dien-1-yl)cyclobut-2-en-1-one (CID 11047614) is 4-hydroxy-2,3-di(propan-2-yloxy)-4-(3,3,6,6-tetramethoxycyclohexa-1,4-dien-1-yl)cyclobut-2-en-1-one.
What is the SMILES notation for 4-hydroxy-2,3-di(propan-2-yloxy)-4-(3,3,6,6-tetramethoxycyclohexa-1,4-dien-1-yl)cyclobut-2-en-1-one?
The canonical SMILES for 4-hydroxy-2,3-di(propan-2-yloxy)-4-(3,3,6,6-tetramethoxycyclohexa-1,4-dien-1-yl)cyclobut-2-en-1-one is COC1(OC)C=CC(OC)(OC)C(C2(O)C(=O)C(OC(C)C)=C2OC(C)C)=C1.
What is the InChIKey of 4-hydroxy-2,3-di(propan-2-yloxy)-4-(3,3,6,6-tetramethoxycyclohexa-1,4-dien-1-yl)cyclobut-2-en-1-one?
The InChIKey is HJZOYLGFKOKDJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O8/c1-12(2)27-15-16(21)20(22,17(15)28-13(3)4)14-11-18(23-5,24-6)9-10-19(14,25-7)26-8/h9-13,22H,1-8H3.
What are the key properties of 4-hydroxy-2,3-di(propan-2-yloxy)-4-(3,3,6,6-tetramethoxycyclohexa-1,4-dien-1-yl)cyclobut-2-en-1-one?
4-hydroxy-2,3-di(propan-2-yloxy)-4-(3,3,6,6-tetramethoxycyclohexa-1,4-dien-1-yl)cyclobut-2-en-1-one has a molecular weight of 398.45 g/mol, XLogP of 1.84, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2,3-di(propan-2-yloxy)-4-(3,3,6,6-tetramethoxycyclohexa-1,4-dien-1-yl)cyclobut-2-en-1-one is sourced from PubChem (CID 11047614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).