[4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] sulfamate

C21H21NO8S — CID 59455971

IUPAC[4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] sulfamate
SMILESCOc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OS(N)(=O)=O)c(OC)c2)ccc1O
InChIInChI=1S/C21H21NO8S/c1-28-20-11-14(5-9-18(20)25)3-7-16(23)13-17(24)8-4-15-6-10-19(21(12-15)29-2)30-31(22,26)27/h3-12,25H,13H2,1-2H3,(H2,22,26,27)/b7-3+,8-4+
InChIKeyMXELXBKHKASIEW-FCXRPNKRSA-N
MW447.47 g/mol
LogP2.25
Rot. Bonds10

About [4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] sulfamate

[4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] sulfamate (PubChem CID 59455971) has the molecular formula C21H21NO8S and a molecular weight of 447.47 g/mol. Its IUPAC name is [4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] sulfamate.

Molecular Properties

Compound Name[4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] sulfamate
PubChem CID59455971
Molecular FormulaC21H21NO8S
Molecular Weight447.47 g/mol
Exact Mass447.10
IUPAC Name[4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] sulfamate
SMILESCOc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OS(N)(=O)=O)c(OC)c2)ccc1O
InChIInChI=1S/C21H21NO8S/c1-28-20-11-14(5-9-18(20)25)3-7-16(23)13-17(24)8-4-15-6-10-19(21(12-15)29-2)30-31(22,26)27/h3-12,25H,13H2,1-2H3,(H2,22,26,27)/b7-3+,8-4+
InChIKeyMXELXBKHKASIEW-FCXRPNKRSA-N
XLogP2.25
TPSA142.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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Related Compounds

(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 969516
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;silver
CID 174575212
benzene;(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 174945129
CID 174827534
CID 174827534
(1E,6E)-1-(4-ethoxy-3-methoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 176896377
(1E,6E)-5-hydrazinylidene-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-dien-3-one
CID 137179154
1,7-bis(3,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 53393977
2-hydroxy-5-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]benzaldehyde
CID 21338011
(1E)-1-(4-hydroxy-3-methoxyphenyl)-7-phenylhepta-1,6-diene-3,5-dione
CID 141082674
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one
CID 172725017
(1E,6E)-1-(4-chlorophenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68554597
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)-5-methylidenehepta-1,6-dien-3-one
CID 126583439

Frequently Asked Questions

What is the IUPAC name of [4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] sulfamate?
The IUPAC name of [4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] sulfamate (CID 59455971) is [4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] sulfamate.
What is the SMILES notation for [4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] sulfamate?
The canonical SMILES for [4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] sulfamate is COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OS(N)(=O)=O)c(OC)c2)ccc1O.
What is the InChIKey of [4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] sulfamate?
The InChIKey is MXELXBKHKASIEW-FCXRPNKRSA-N. The full InChI is InChI=1S/C21H21NO8S/c1-28-20-11-14(5-9-18(20)25)3-7-16(23)13-17(24)8-4-15-6-10-19(21(12-15)29-2)30-31(22,26)27/h3-12,25H,13H2,1-2H3,(H2,22,26,27)/b7-3+,8-4+.
What are the key properties of [4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] sulfamate?
[4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] sulfamate has a molecular weight of 447.47 g/mol, XLogP of 2.25, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] sulfamate is sourced from PubChem (CID 59455971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).