[1-[2-[hydroxy-(6-oxo-2,3-dihydropyran-2-yl)methyl]cyclopropyl]-1-oxopropan-2-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate

C21H22O8 — CID 74941383

IUPAC[1-[2-[hydroxy-(6-oxo-2,3-dihydropyran-2-yl)methyl]cyclopropyl]-1-oxopropan-2-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILESCC(OC(=O)C=Cc1ccc(O)c(O)c1)C(=O)C1CC1C(O)C1CC=CC(=O)O1
InChIInChI=1S/C21H22O8/c1-11(28-19(25)8-6-12-5-7-15(22)16(23)9-12)20(26)13-10-14(13)21(27)17-3-2-4-18(24)29-17/h2,4-9,11,13-14,17,21-23,27H,3,10H2,1H3
InChIKeyPMVFYHVSZOZDAN-UHFFFAOYSA-N
MW402.40 g/mol
LogP1.48
Rot. Bonds7

About [1-[2-[hydroxy-(6-oxo-2,3-dihydropyran-2-yl)methyl]cyclopropyl]-1-oxopropan-2-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate

[1-[2-[hydroxy-(6-oxo-2,3-dihydropyran-2-yl)methyl]cyclopropyl]-1-oxopropan-2-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate (PubChem CID 74941383) has the molecular formula C21H22O8 and a molecular weight of 402.40 g/mol. Its IUPAC name is [1-[2-[hydroxy-(6-oxo-2,3-dihydropyran-2-yl)methyl]cyclopropyl]-1-oxopropan-2-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[1-[2-[hydroxy-(6-oxo-2,3-dihydropyran-2-yl)methyl]cyclopropyl]-1-oxopropan-2-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
PubChem CID74941383
Molecular FormulaC21H22O8
Molecular Weight402.40 g/mol
Exact Mass402.13
IUPAC Name[1-[2-[hydroxy-(6-oxo-2,3-dihydropyran-2-yl)methyl]cyclopropyl]-1-oxopropan-2-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILESCC(OC(=O)C=Cc1ccc(O)c(O)c1)C(=O)C1CC1C(O)C1CC=CC(=O)O1
InChIInChI=1S/C21H22O8/c1-11(28-19(25)8-6-12-5-7-15(22)16(23)9-12)20(26)13-10-14(13)21(27)17-3-2-4-18(24)29-17/h2,4-9,11,13-14,17,21-23,27H,3,10H2,1H3
InChIKeyPMVFYHVSZOZDAN-UHFFFAOYSA-N
XLogP1.48
TPSA130.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2S,3R)-2,3-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]butanoic acid
CID 138532986
(2S,3R,4S,5S)-2,3,5-tris[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-4-hydroxyhexanedioic acid
CID 101227453
(2S,3S,4R,5R)-2,3,4-tris[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-5-(2-methylpropanoyloxy)hexanedioic acid
CID 99649705
2-[(Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanedioic acid
CID 132917520
1-(3,4-dihydroxyphenyl)-4-methylpent-1-en-3-one
CID 123620299
(1R,2S)-1-[(Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropane-1,2,3-tricarboxylic acid
CID 163194056
[(1R,2R)-2-hydroxy-2-[(2R)-6-oxo-2,3-dihydropyran-2-yl]-1-phenylethyl] acetate
CID 44566800
(1R,2S)-1-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propane-1,2,3-tricarboxylic acid
CID 162889953
acetic acid;3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 159549195
[(3S,4S)-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxyoxolan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 6476076
tert-butyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 44571369
[1-(3,4-dihydroxyphenyl)-2-methoxy-2-oxoethyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 57344911

Frequently Asked Questions

What is the IUPAC name of [1-[2-[hydroxy-(6-oxo-2,3-dihydropyran-2-yl)methyl]cyclopropyl]-1-oxopropan-2-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate?
The IUPAC name of [1-[2-[hydroxy-(6-oxo-2,3-dihydropyran-2-yl)methyl]cyclopropyl]-1-oxopropan-2-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate (CID 74941383) is [1-[2-[hydroxy-(6-oxo-2,3-dihydropyran-2-yl)methyl]cyclopropyl]-1-oxopropan-2-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate.
What is the SMILES notation for [1-[2-[hydroxy-(6-oxo-2,3-dihydropyran-2-yl)methyl]cyclopropyl]-1-oxopropan-2-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate?
The canonical SMILES for [1-[2-[hydroxy-(6-oxo-2,3-dihydropyran-2-yl)methyl]cyclopropyl]-1-oxopropan-2-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate is CC(OC(=O)C=Cc1ccc(O)c(O)c1)C(=O)C1CC1C(O)C1CC=CC(=O)O1.
What is the InChIKey of [1-[2-[hydroxy-(6-oxo-2,3-dihydropyran-2-yl)methyl]cyclopropyl]-1-oxopropan-2-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate?
The InChIKey is PMVFYHVSZOZDAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O8/c1-11(28-19(25)8-6-12-5-7-15(22)16(23)9-12)20(26)13-10-14(13)21(27)17-3-2-4-18(24)29-17/h2,4-9,11,13-14,17,21-23,27H,3,10H2,1H3.
What are the key properties of [1-[2-[hydroxy-(6-oxo-2,3-dihydropyran-2-yl)methyl]cyclopropyl]-1-oxopropan-2-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate?
[1-[2-[hydroxy-(6-oxo-2,3-dihydropyran-2-yl)methyl]cyclopropyl]-1-oxopropan-2-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate has a molecular weight of 402.40 g/mol, XLogP of 1.48, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[hydroxy-(6-oxo-2,3-dihydropyran-2-yl)methyl]cyclopropyl]-1-oxopropan-2-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 74941383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).