(2E,4R,5R)-3-hydroxy-1-methoxy-4-[(4-methoxyphenyl)methoxy]-1-oxo-5-(phenylmethoxymethyl)hepta-2,6-diene-2-diazonium

C24H27N2O6+ — CID 54678981

IUPAC(2E,4R,5R)-3-hydroxy-1-methoxy-4-[(4-methoxyphenyl)methoxy]-1-oxo-5-(phenylmethoxymethyl)hepta-2,6-diene-2-diazonium
SMILESC=C[C@H](COCc1ccccc1)[C@@H](OCc1ccc(OC)cc1)/C(O)=C(\[N+]#N)C(=O)OC
InChIInChI=1S/C24H26N2O6/c1-4-19(16-31-14-17-8-6-5-7-9-17)23(22(27)21(26-25)24(28)30-3)32-15-18-10-12-20(29-2)13-11-18/h4-13,19,23H,1,14-16H2,2-3H3/p+1/t19-,23-/m1/s1
InChIKeyUVTCPYAMSJWYHQ-AUSIDOKSSA-O
MW439.49 g/mol
LogP4.40
Rot. Bonds12

About (2E,4R,5R)-3-hydroxy-1-methoxy-4-[(4-methoxyphenyl)methoxy]-1-oxo-5-(phenylmethoxymethyl)hepta-2,6-diene-2-diazonium

(2E,4R,5R)-3-hydroxy-1-methoxy-4-[(4-methoxyphenyl)methoxy]-1-oxo-5-(phenylmethoxymethyl)hepta-2,6-diene-2-diazonium (PubChem CID 54678981) has the molecular formula C24H27N2O6+ and a molecular weight of 439.49 g/mol. Its IUPAC name is (2E,4R,5R)-3-hydroxy-1-methoxy-4-[(4-methoxyphenyl)methoxy]-1-oxo-5-(phenylmethoxymethyl)hepta-2,6-diene-2-diazonium.

Molecular Properties

Compound Name(2E,4R,5R)-3-hydroxy-1-methoxy-4-[(4-methoxyphenyl)methoxy]-1-oxo-5-(phenylmethoxymethyl)hepta-2,6-diene-2-diazonium
PubChem CID54678981
Molecular FormulaC24H27N2O6+
Molecular Weight439.49 g/mol
Exact Mass439.19
IUPAC Name(2E,4R,5R)-3-hydroxy-1-methoxy-4-[(4-methoxyphenyl)methoxy]-1-oxo-5-(phenylmethoxymethyl)hepta-2,6-diene-2-diazonium
SMILESC=C[C@H](COCc1ccccc1)[C@@H](OCc1ccc(OC)cc1)/C(O)=C(\[N+]#N)C(=O)OC
InChIInChI=1S/C24H26N2O6/c1-4-19(16-31-14-17-8-6-5-7-9-17)23(22(27)21(26-25)24(28)30-3)32-15-18-10-12-20(29-2)13-11-18/h4-13,19,23H,1,14-16H2,2-3H3/p+1/t19-,23-/m1/s1
InChIKeyUVTCPYAMSJWYHQ-AUSIDOKSSA-O
XLogP4.40
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Azo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (4R,5R)-2-diazo-4-[(4-methoxyphenyl)methoxy]-3-oxo-5-(phenylmethoxymethyl)hept-6-enoate
CID 135415159
(3R)-3-[(4-methoxyphenyl)methoxy]-4-phenylmethoxybutan-2-one
CID 11255470
1-[[(4R,5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)hepta-1,6-dien-3-yl]oxymethyl]-4-methoxybenzene
CID 11786349
propan-2-yl (3R,4S)-3-methyl-2-oxo-4-(phenylmethoxymethyl)hex-5-enoate
CID 25229028
(3S,4R,5S)-4-benzyl-5-[(4-methoxyphenyl)methoxy]hex-1-en-3-ol
CID 118194675
1-methoxy-4-[[(2R,3R,4R,5R)-4-[(4-methoxyphenyl)methoxy]-1,2,5,6-tetrakis(phenylmethoxy)hexan-3-yl]oxymethyl]benzene
CID 10985612
(3S)-4-[(4-methoxyphenyl)methoxy]-3-methyl-1-phenylmethoxybutan-2-one
CID 10860440
2-phenyl-3-(phenylmethoxymethyl)pent-4-enoic acid
CID 10880992
(2S,3S,4R)-3-[(4-methoxyphenyl)methoxy]-5-phenylmethoxypentane-1,2,4-triol
CID 10690012
methane;(4R)-4-[(4-methoxyphenyl)methoxy]-5-phenylmethoxypentanal;(4R)-4-[(4-methoxyphenyl)methoxy]-5-phenylmethoxypentan-1-ol
CID 160895993
3-(phenylmethoxymethyl)-2-propylpent-4-enal
CID 86086944
methyl (Z,3R)-3-hydroxy-6-[(4-methoxyphenyl)methoxymethyl]-2-methylidene-8-phenylmethoxyoct-6-enoate
CID 132580515

Frequently Asked Questions

What is the IUPAC name of (2E,4R,5R)-3-hydroxy-1-methoxy-4-[(4-methoxyphenyl)methoxy]-1-oxo-5-(phenylmethoxymethyl)hepta-2,6-diene-2-diazonium?
The IUPAC name of (2E,4R,5R)-3-hydroxy-1-methoxy-4-[(4-methoxyphenyl)methoxy]-1-oxo-5-(phenylmethoxymethyl)hepta-2,6-diene-2-diazonium (CID 54678981) is (2E,4R,5R)-3-hydroxy-1-methoxy-4-[(4-methoxyphenyl)methoxy]-1-oxo-5-(phenylmethoxymethyl)hepta-2,6-diene-2-diazonium.
What is the SMILES notation for (2E,4R,5R)-3-hydroxy-1-methoxy-4-[(4-methoxyphenyl)methoxy]-1-oxo-5-(phenylmethoxymethyl)hepta-2,6-diene-2-diazonium?
The canonical SMILES for (2E,4R,5R)-3-hydroxy-1-methoxy-4-[(4-methoxyphenyl)methoxy]-1-oxo-5-(phenylmethoxymethyl)hepta-2,6-diene-2-diazonium is C=C[C@H](COCc1ccccc1)[C@@H](OCc1ccc(OC)cc1)/C(O)=C(\[N+]#N)C(=O)OC.
What is the InChIKey of (2E,4R,5R)-3-hydroxy-1-methoxy-4-[(4-methoxyphenyl)methoxy]-1-oxo-5-(phenylmethoxymethyl)hepta-2,6-diene-2-diazonium?
The InChIKey is UVTCPYAMSJWYHQ-AUSIDOKSSA-O. The full InChI is InChI=1S/C24H26N2O6/c1-4-19(16-31-14-17-8-6-5-7-9-17)23(22(27)21(26-25)24(28)30-3)32-15-18-10-12-20(29-2)13-11-18/h4-13,19,23H,1,14-16H2,2-3H3/p+1/t19-,23-/m1/s1.
What are the key properties of (2E,4R,5R)-3-hydroxy-1-methoxy-4-[(4-methoxyphenyl)methoxy]-1-oxo-5-(phenylmethoxymethyl)hepta-2,6-diene-2-diazonium?
(2E,4R,5R)-3-hydroxy-1-methoxy-4-[(4-methoxyphenyl)methoxy]-1-oxo-5-(phenylmethoxymethyl)hepta-2,6-diene-2-diazonium has a molecular weight of 439.49 g/mol, XLogP of 4.40, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4R,5R)-3-hydroxy-1-methoxy-4-[(4-methoxyphenyl)methoxy]-1-oxo-5-(phenylmethoxymethyl)hepta-2,6-diene-2-diazonium is sourced from PubChem (CID 54678981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).