dipropan-2-yl (2R,3S)-2-[(E)-3-(4-ethoxyphenyl)prop-2-enyl]-3-hydroxybutanedioate

C21H30O6 — CID 58488035

IUPACdipropan-2-yl (2R,3S)-2-[(E)-3-(4-ethoxyphenyl)prop-2-enyl]-3-hydroxybutanedioate
SMILESCCOc1ccc(/C=C/C[C@@H](C(=O)OC(C)C)[C@H](O)C(=O)OC(C)C)cc1
InChIInChI=1S/C21H30O6/c1-6-25-17-12-10-16(11-13-17)8-7-9-18(20(23)26-14(2)3)19(22)21(24)27-15(4)5/h7-8,10-15,18-19,22H,6,9H2,1-5H3/b8-7+/t18-,19+/m1/s1
InChIKeyNBJWUMCXOGOOBS-ZSQQTYLHSA-N
MW378.47 g/mol
LogP3.37
Rot. Bonds10

About dipropan-2-yl (2R,3S)-2-[(E)-3-(4-ethoxyphenyl)prop-2-enyl]-3-hydroxybutanedioate

dipropan-2-yl (2R,3S)-2-[(E)-3-(4-ethoxyphenyl)prop-2-enyl]-3-hydroxybutanedioate (PubChem CID 58488035) has the molecular formula C21H30O6 and a molecular weight of 378.47 g/mol. Its IUPAC name is dipropan-2-yl (2R,3S)-2-[(E)-3-(4-ethoxyphenyl)prop-2-enyl]-3-hydroxybutanedioate.

Molecular Properties

Compound Namedipropan-2-yl (2R,3S)-2-[(E)-3-(4-ethoxyphenyl)prop-2-enyl]-3-hydroxybutanedioate
PubChem CID58488035
Molecular FormulaC21H30O6
Molecular Weight378.47 g/mol
Exact Mass378.20
IUPAC Namedipropan-2-yl (2R,3S)-2-[(E)-3-(4-ethoxyphenyl)prop-2-enyl]-3-hydroxybutanedioate
SMILESCCOc1ccc(/C=C/C[C@@H](C(=O)OC(C)C)[C@H](O)C(=O)OC(C)C)cc1
InChIInChI=1S/C21H30O6/c1-6-25-17-12-10-16(11-13-17)8-7-9-18(20(23)26-14(2)3)19(22)21(24)27-15(4)5/h7-8,10-15,18-19,22H,6,9H2,1-5H3/b8-7+/t18-,19+/m1/s1
InChIKeyNBJWUMCXOGOOBS-ZSQQTYLHSA-N
XLogP3.37
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-(4-ethoxyphenyl)pent-4-enoic acid
CID 54525695
dimethyl (2S)-2-hydroxy-3-(3-phenylprop-2-enyl)butanedioate
CID 57271011
(1E,6E)-1,7-bis(4-ethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 11143033
(4-propan-2-yloxycarbonylphenyl) 4-ethoxybenzoate
CID 17160880
ethyl 4-(4-hydroxypent-1-enyl)benzoate
CID 68918809
[(E)-3-(4-ethoxyphenyl)prop-2-enyl] cyclopropanecarboxylate
CID 21495514
4-(4-ethoxyphenyl)-N-methylbut-3-en-1-amine
CID 79593374
3-(4-ethoxyphenyl)prop-2-enoic acid;hydrochloride
CID 70257337
methyl 2-[3-(4-ethoxyphenyl)prop-2-enoylamino]propanoate
CID 76872215
methyl (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 13208556
4-[(E)-2-(4-ethoxyphenyl)ethenyl]phenol
CID 142764028
(2S,3R)-2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-3-hydroxybutanoic acid
CID 104965044

Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl (2R,3S)-2-[(E)-3-(4-ethoxyphenyl)prop-2-enyl]-3-hydroxybutanedioate?
The IUPAC name of dipropan-2-yl (2R,3S)-2-[(E)-3-(4-ethoxyphenyl)prop-2-enyl]-3-hydroxybutanedioate (CID 58488035) is dipropan-2-yl (2R,3S)-2-[(E)-3-(4-ethoxyphenyl)prop-2-enyl]-3-hydroxybutanedioate.
What is the SMILES notation for dipropan-2-yl (2R,3S)-2-[(E)-3-(4-ethoxyphenyl)prop-2-enyl]-3-hydroxybutanedioate?
The canonical SMILES for dipropan-2-yl (2R,3S)-2-[(E)-3-(4-ethoxyphenyl)prop-2-enyl]-3-hydroxybutanedioate is CCOc1ccc(/C=C/C[C@@H](C(=O)OC(C)C)[C@H](O)C(=O)OC(C)C)cc1.
What is the InChIKey of dipropan-2-yl (2R,3S)-2-[(E)-3-(4-ethoxyphenyl)prop-2-enyl]-3-hydroxybutanedioate?
The InChIKey is NBJWUMCXOGOOBS-ZSQQTYLHSA-N. The full InChI is InChI=1S/C21H30O6/c1-6-25-17-12-10-16(11-13-17)8-7-9-18(20(23)26-14(2)3)19(22)21(24)27-15(4)5/h7-8,10-15,18-19,22H,6,9H2,1-5H3/b8-7+/t18-,19+/m1/s1.
What are the key properties of dipropan-2-yl (2R,3S)-2-[(E)-3-(4-ethoxyphenyl)prop-2-enyl]-3-hydroxybutanedioate?
dipropan-2-yl (2R,3S)-2-[(E)-3-(4-ethoxyphenyl)prop-2-enyl]-3-hydroxybutanedioate has a molecular weight of 378.47 g/mol, XLogP of 3.37, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl (2R,3S)-2-[(E)-3-(4-ethoxyphenyl)prop-2-enyl]-3-hydroxybutanedioate is sourced from PubChem (CID 58488035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).