[(2S)-2,3-dimethoxypropyl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

C15H20O6 — CID 162830856

IUPAC[(2S)-2,3-dimethoxypropyl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
SMILESCOC[C@@H](COC(=O)C=Cc1ccc(O)c(OC)c1)OC
InChIInChI=1S/C15H20O6/c1-18-9-12(19-2)10-21-15(17)7-5-11-4-6-13(16)14(8-11)20-3/h4-8,12,16H,9-10H2,1-3H3/t12-/m0/s1
InChIKeyVRTOHHVZFDFURI-LBPRGKRZSA-N
MW296.32 g/mol
LogP1.62
Rot. Bonds8

About [(2S)-2,3-dimethoxypropyl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

[(2S)-2,3-dimethoxypropyl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (PubChem CID 162830856) has the molecular formula C15H20O6 and a molecular weight of 296.32 g/mol. Its IUPAC name is [(2S)-2,3-dimethoxypropyl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2S)-2,3-dimethoxypropyl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
PubChem CID162830856
Molecular FormulaC15H20O6
Molecular Weight296.32 g/mol
Exact Mass296.13
IUPAC Name[(2S)-2,3-dimethoxypropyl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
SMILESCOC[C@@H](COC(=O)C=Cc1ccc(O)c(OC)c1)OC
InChIInChI=1S/C15H20O6/c1-18-9-12(19-2)10-21-15(17)7-5-11-4-6-13(16)14(8-11)20-3/h4-8,12,16H,9-10H2,1-3H3/t12-/m0/s1
InChIKeyVRTOHHVZFDFURI-LBPRGKRZSA-N
XLogP1.62
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-methoxyethyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 86717646
[2-acetyloxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]propyl] 3-(4-hydroxyphenyl)prop-2-enoate
CID 67110798
(3-acetyloxy-2-hydroxypropyl) (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 164575623
24-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxytetracosyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 11967021
[(2R,3R)-4-hydroxy-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]butyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 25147697
2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]ethyl-trimethylazanium
CID 54470093
[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-eneperoxoate
CID 155779332
(4-hydroxy-3-methoxyphenyl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 175420100
octadecyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 5320256
pentacosyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 163044714
icosyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 6440080
nonadecyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 101186931

Frequently Asked Questions

What is the IUPAC name of [(2S)-2,3-dimethoxypropyl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
The IUPAC name of [(2S)-2,3-dimethoxypropyl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (CID 162830856) is [(2S)-2,3-dimethoxypropyl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [(2S)-2,3-dimethoxypropyl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [(2S)-2,3-dimethoxypropyl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is COC[C@@H](COC(=O)C=Cc1ccc(O)c(OC)c1)OC.
What is the InChIKey of [(2S)-2,3-dimethoxypropyl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
The InChIKey is VRTOHHVZFDFURI-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H20O6/c1-18-9-12(19-2)10-21-15(17)7-5-11-4-6-13(16)14(8-11)20-3/h4-8,12,16H,9-10H2,1-3H3/t12-/m0/s1.
What are the key properties of [(2S)-2,3-dimethoxypropyl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
[(2S)-2,3-dimethoxypropyl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate has a molecular weight of 296.32 g/mol, XLogP of 1.62, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2,3-dimethoxypropyl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 162830856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).