[(1R)-2-(3-hydroxy-4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)ethyl] carbonochloridate

C19H21ClO7 — CID 87446204

IUPAC[(1R)-2-(3-hydroxy-4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)ethyl] carbonochloridate
SMILESCOc1ccc(C[C@@H](OC(=O)Cl)c2cc(OC)c(OC)c(OC)c2)cc1O
InChIInChI=1S/C19H21ClO7/c1-23-14-6-5-11(7-13(14)21)8-15(27-19(20)22)12-9-16(24-2)18(26-4)17(10-12)25-3/h5-7,9-10,15,21H,8H2,1-4H3/t15-/m1/s1
InChIKeyHHMMDRLEJDVFHM-OAHLLOKOSA-N
MW396.82 g/mol
LogP4.09
Rot. Bonds8

About [(1R)-2-(3-hydroxy-4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)ethyl] carbonochloridate

[(1R)-2-(3-hydroxy-4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)ethyl] carbonochloridate (PubChem CID 87446204) has the molecular formula C19H21ClO7 and a molecular weight of 396.82 g/mol. Its IUPAC name is [(1R)-2-(3-hydroxy-4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)ethyl] carbonochloridate.

Molecular Properties

Compound Name[(1R)-2-(3-hydroxy-4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)ethyl] carbonochloridate
PubChem CID87446204
Molecular FormulaC19H21ClO7
Molecular Weight396.82 g/mol
Exact Mass396.10
IUPAC Name[(1R)-2-(3-hydroxy-4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)ethyl] carbonochloridate
SMILESCOc1ccc(C[C@@H](OC(=O)Cl)c2cc(OC)c(OC)c(OC)c2)cc1O
InChIInChI=1S/C19H21ClO7/c1-23-14-6-5-11(7-13(14)21)8-15(27-19(20)22)12-9-16(24-2)18(26-4)17(10-12)25-3/h5-7,9-10,15,21H,8H2,1-4H3/t15-/m1/s1
InChIKeyHHMMDRLEJDVFHM-OAHLLOKOSA-N
XLogP4.09
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.82
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[(2S,3R)-4-(3-hydroxy-4-methoxyphenyl)-2,3-dimethylbutyl]-2,3-dimethoxyphenol
CID 146075484
3-(3-hydroxy-4-methoxyphenyl)-2-methylpropanal
CID 83830640
5-[(2R)-2-(3,5-dimethoxy-4-methylphenyl)-2-hydroxyethyl]-2-methoxyphenol
CID 130324218
diethyl 2-[(3-hydroxy-4-methoxyphenyl)methyl]propanedioate
CID 59114437
5-[2-[1-(3-hydroxy-4-methoxyphenyl)propan-2-yloxy]propyl]-2-methoxyphenol
CID 139528672
5-[(2R)-2-hydroxy-2-(3,4,5-trimethoxyphenyl)ethyl]-2-methoxyphenol;quinoline
CID 135346888
(1S,2S)-1-(3-hydroxy-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-diol
CID 10247286
2-(3,4-dimethylphenyl)-3-(3-hydroxy-4-methoxyphenyl)propanoic acid
CID 82160556
1-[(3-hydroxy-4-methoxyphenyl)methoxy]-3-(3,4,5-trimethoxyphenyl)propan-2-one
CID 163842520
5-[(2-ethylbutylamino)methyl]-2-methoxyphenol
CID 83295597
2-(5-chloro-2-methoxyphenyl)-3-(3-hydroxy-4-methoxyphenyl)propanoic acid
CID 83950557
2-(aminomethyl)-3-(3-hydroxy-4-methoxyphenyl)-N-methylpropanamide
CID 62097179

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(3-hydroxy-4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)ethyl] carbonochloridate?
The IUPAC name of [(1R)-2-(3-hydroxy-4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)ethyl] carbonochloridate (CID 87446204) is [(1R)-2-(3-hydroxy-4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)ethyl] carbonochloridate.
What is the SMILES notation for [(1R)-2-(3-hydroxy-4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)ethyl] carbonochloridate?
The canonical SMILES for [(1R)-2-(3-hydroxy-4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)ethyl] carbonochloridate is COc1ccc(C[C@@H](OC(=O)Cl)c2cc(OC)c(OC)c(OC)c2)cc1O.
What is the InChIKey of [(1R)-2-(3-hydroxy-4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)ethyl] carbonochloridate?
The InChIKey is HHMMDRLEJDVFHM-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H21ClO7/c1-23-14-6-5-11(7-13(14)21)8-15(27-19(20)22)12-9-16(24-2)18(26-4)17(10-12)25-3/h5-7,9-10,15,21H,8H2,1-4H3/t15-/m1/s1.
What are the key properties of [(1R)-2-(3-hydroxy-4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)ethyl] carbonochloridate?
[(1R)-2-(3-hydroxy-4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)ethyl] carbonochloridate has a molecular weight of 396.82 g/mol, XLogP of 4.09, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-(3-hydroxy-4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)ethyl] carbonochloridate is sourced from PubChem (CID 87446204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).