[(2R,5R,7R,8S,9R)-2-ethyl-8,9-dihydroxy-4-oxo-1,3-dioxaspiro[4.5]decan-7-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

C19H22O9 — CID 46230345

IUPAC[(2R,5R,7R,8S,9R)-2-ethyl-8,9-dihydroxy-4-oxo-1,3-dioxaspiro[4.5]decan-7-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILESCC[C@H]1OC(=O)[C@]2(C[C@@H](O)[C@H](O)[C@H](OC(=O)/C=C/c3ccc(O)c(O)c3)C2)O1
InChIInChI=1S/C19H22O9/c1-2-16-27-18(25)19(28-16)8-13(22)17(24)14(9-19)26-15(23)6-4-10-3-5-11(20)12(21)7-10/h3-7,13-14,16-17,20-22,24H,2,8-9H2,1H3/b6-4+/t13-,14-,16+,17+,19-/m1/s1
InChIKeyIRYOWHDAPNQFSG-UURRWRLGSA-N
MW394.38 g/mol
LogP0.59
Rot. Bonds4

About [(2R,5R,7R,8S,9R)-2-ethyl-8,9-dihydroxy-4-oxo-1,3-dioxaspiro[4.5]decan-7-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

[(2R,5R,7R,8S,9R)-2-ethyl-8,9-dihydroxy-4-oxo-1,3-dioxaspiro[4.5]decan-7-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (PubChem CID 46230345) has the molecular formula C19H22O9 and a molecular weight of 394.38 g/mol. Its IUPAC name is [(2R,5R,7R,8S,9R)-2-ethyl-8,9-dihydroxy-4-oxo-1,3-dioxaspiro[4.5]decan-7-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2R,5R,7R,8S,9R)-2-ethyl-8,9-dihydroxy-4-oxo-1,3-dioxaspiro[4.5]decan-7-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
PubChem CID46230345
Molecular FormulaC19H22O9
Molecular Weight394.38 g/mol
Exact Mass394.13
IUPAC Name[(2R,5R,7R,8S,9R)-2-ethyl-8,9-dihydroxy-4-oxo-1,3-dioxaspiro[4.5]decan-7-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILESCC[C@H]1OC(=O)[C@]2(C[C@@H](O)[C@H](O)[C@H](OC(=O)/C=C/c3ccc(O)c(O)c3)C2)O1
InChIInChI=1S/C19H22O9/c1-2-16-27-18(25)19(28-16)8-13(22)17(24)14(9-19)26-15(23)6-4-10-3-5-11(20)12(21)7-10/h3-7,13-14,16-17,20-22,24H,2,8-9H2,1H3/b6-4+/t13-,14-,16+,17+,19-/m1/s1
InChIKeyIRYOWHDAPNQFSG-UURRWRLGSA-N
XLogP0.59
TPSA142.75 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.38
LogP ≤ 50.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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

[(5S,7R,8R,9R)-8,9-dihydroxy-2,2-dimethyl-4-oxo-1,3-dioxaspiro[4.5]decan-7-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 25131174
[(2R,2'S,3'aR,4'R,7'aR)-2,2'-dioctyl-5-oxospiro[1,3-dioxolane-4,6'-4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole]-4'-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 102521558
ethyl (1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylate
CID 11326520
[(1R,2R,3R,5S)-2,3,5-trihydroxy-5-methylcyclohexyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 59044573
[(1R,2R,3R,5R)-5-acetyl-2,3,5-trihydroxycyclohexyl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 162808063
[(1R,3R,4R,5R)-1,4-dihydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 102210472
(1S,3R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid
CID 162711223
(1S,3R,4S)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid
CID 5318529
(3R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexane-1-carboxylic acid
CID 90835443
(5-formyl-2,3,5-trihydroxycyclohexyl) (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 166850925
(1S,3R,4R,5S)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid
CID 7067333
(1S,3R,4R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexane-1-carboxylic acid
CID 139557019

Frequently Asked Questions

What is the IUPAC name of [(2R,5R,7R,8S,9R)-2-ethyl-8,9-dihydroxy-4-oxo-1,3-dioxaspiro[4.5]decan-7-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
The IUPAC name of [(2R,5R,7R,8S,9R)-2-ethyl-8,9-dihydroxy-4-oxo-1,3-dioxaspiro[4.5]decan-7-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (CID 46230345) is [(2R,5R,7R,8S,9R)-2-ethyl-8,9-dihydroxy-4-oxo-1,3-dioxaspiro[4.5]decan-7-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate.
What is the SMILES notation for [(2R,5R,7R,8S,9R)-2-ethyl-8,9-dihydroxy-4-oxo-1,3-dioxaspiro[4.5]decan-7-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
The canonical SMILES for [(2R,5R,7R,8S,9R)-2-ethyl-8,9-dihydroxy-4-oxo-1,3-dioxaspiro[4.5]decan-7-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate is CC[C@H]1OC(=O)[C@]2(C[C@@H](O)[C@H](O)[C@H](OC(=O)/C=C/c3ccc(O)c(O)c3)C2)O1.
What is the InChIKey of [(2R,5R,7R,8S,9R)-2-ethyl-8,9-dihydroxy-4-oxo-1,3-dioxaspiro[4.5]decan-7-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
The InChIKey is IRYOWHDAPNQFSG-UURRWRLGSA-N. The full InChI is InChI=1S/C19H22O9/c1-2-16-27-18(25)19(28-16)8-13(22)17(24)14(9-19)26-15(23)6-4-10-3-5-11(20)12(21)7-10/h3-7,13-14,16-17,20-22,24H,2,8-9H2,1H3/b6-4+/t13-,14-,16+,17+,19-/m1/s1.
What are the key properties of [(2R,5R,7R,8S,9R)-2-ethyl-8,9-dihydroxy-4-oxo-1,3-dioxaspiro[4.5]decan-7-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
[(2R,5R,7R,8S,9R)-2-ethyl-8,9-dihydroxy-4-oxo-1,3-dioxaspiro[4.5]decan-7-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate has a molecular weight of 394.38 g/mol, XLogP of 0.59, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R,7R,8S,9R)-2-ethyl-8,9-dihydroxy-4-oxo-1,3-dioxaspiro[4.5]decan-7-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 46230345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).