(1E,6E)-1-(4-hydroxy-3-methoxycyclohexa-2,4-dien-1-yl)-7-(4-hydroxy-3-methoxycyclohexyl)hepta-1,6-diene-3,5-dione

C21H28O6 — CID 87405653

IUPAC(1E,6E)-1-(4-hydroxy-3-methoxycyclohexa-2,4-dien-1-yl)-7-(4-hydroxy-3-methoxycyclohexyl)hepta-1,6-diene-3,5-dione
SMILESCOC1=CC(/C=C/C(=O)CC(=O)/C=C/C2CCC(O)C(OC)C2)CC=C1O
InChIInChI=1S/C21H28O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-4,7-9,11,14-15,19,21,24-25H,5-6,10,12-13H2,1-2H3/b7-3+,8-4+
InChIKeyLXYJBNOOODPDTJ-FCXRPNKRSA-N
MW376.45 g/mol
LogP2.80
Rot. Bonds8

About (1E,6E)-1-(4-hydroxy-3-methoxycyclohexa-2,4-dien-1-yl)-7-(4-hydroxy-3-methoxycyclohexyl)hepta-1,6-diene-3,5-dione

(1E,6E)-1-(4-hydroxy-3-methoxycyclohexa-2,4-dien-1-yl)-7-(4-hydroxy-3-methoxycyclohexyl)hepta-1,6-diene-3,5-dione (PubChem CID 87405653) has the molecular formula C21H28O6 and a molecular weight of 376.45 g/mol. Its IUPAC name is (1E,6E)-1-(4-hydroxy-3-methoxycyclohexa-2,4-dien-1-yl)-7-(4-hydroxy-3-methoxycyclohexyl)hepta-1,6-diene-3,5-dione.

Molecular Properties

Compound Name(1E,6E)-1-(4-hydroxy-3-methoxycyclohexa-2,4-dien-1-yl)-7-(4-hydroxy-3-methoxycyclohexyl)hepta-1,6-diene-3,5-dione
PubChem CID87405653
Molecular FormulaC21H28O6
Molecular Weight376.45 g/mol
Exact Mass376.19
IUPAC Name(1E,6E)-1-(4-hydroxy-3-methoxycyclohexa-2,4-dien-1-yl)-7-(4-hydroxy-3-methoxycyclohexyl)hepta-1,6-diene-3,5-dione
SMILESCOC1=CC(/C=C/C(=O)CC(=O)/C=C/C2CCC(O)C(OC)C2)CC=C1O
InChIInChI=1S/C21H28O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-4,7-9,11,14-15,19,21,24-25H,5-6,10,12-13H2,1-2H3/b7-3+,8-4+
InChIKeyLXYJBNOOODPDTJ-FCXRPNKRSA-N
XLogP2.80
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1E,6E)-1-(4-hydroxy-3-methoxycyclohexa-2,4-dien-1-yl)-7-(4-hydroxy-3-methoxycyclohexyl)hepta-1,6-diene-3,5-dione?
The IUPAC name of (1E,6E)-1-(4-hydroxy-3-methoxycyclohexa-2,4-dien-1-yl)-7-(4-hydroxy-3-methoxycyclohexyl)hepta-1,6-diene-3,5-dione (CID 87405653) is (1E,6E)-1-(4-hydroxy-3-methoxycyclohexa-2,4-dien-1-yl)-7-(4-hydroxy-3-methoxycyclohexyl)hepta-1,6-diene-3,5-dione.
What is the SMILES notation for (1E,6E)-1-(4-hydroxy-3-methoxycyclohexa-2,4-dien-1-yl)-7-(4-hydroxy-3-methoxycyclohexyl)hepta-1,6-diene-3,5-dione?
The canonical SMILES for (1E,6E)-1-(4-hydroxy-3-methoxycyclohexa-2,4-dien-1-yl)-7-(4-hydroxy-3-methoxycyclohexyl)hepta-1,6-diene-3,5-dione is COC1=CC(/C=C/C(=O)CC(=O)/C=C/C2CCC(O)C(OC)C2)CC=C1O.
What is the InChIKey of (1E,6E)-1-(4-hydroxy-3-methoxycyclohexa-2,4-dien-1-yl)-7-(4-hydroxy-3-methoxycyclohexyl)hepta-1,6-diene-3,5-dione?
The InChIKey is LXYJBNOOODPDTJ-FCXRPNKRSA-N. The full InChI is InChI=1S/C21H28O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-4,7-9,11,14-15,19,21,24-25H,5-6,10,12-13H2,1-2H3/b7-3+,8-4+.
What are the key properties of (1E,6E)-1-(4-hydroxy-3-methoxycyclohexa-2,4-dien-1-yl)-7-(4-hydroxy-3-methoxycyclohexyl)hepta-1,6-diene-3,5-dione?
(1E,6E)-1-(4-hydroxy-3-methoxycyclohexa-2,4-dien-1-yl)-7-(4-hydroxy-3-methoxycyclohexyl)hepta-1,6-diene-3,5-dione has a molecular weight of 376.45 g/mol, XLogP of 2.80, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,6E)-1-(4-hydroxy-3-methoxycyclohexa-2,4-dien-1-yl)-7-(4-hydroxy-3-methoxycyclohexyl)hepta-1,6-diene-3,5-dione is sourced from PubChem (CID 87405653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).