[(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

C19H22O9 — CID 25131174

IUPAC[(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
SMILESCC1(C)OC(=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/c1-18(2)27-17(25)19(28-18)8-13(22)16(24)14(9-19)26-15(23)6-4-10-3-5-11(20)12(21)7-10/h3-7,13-14,16,20-22,24H,8-9H2,1-2H3/b6-4+/t13-,14-,16-,19+/m1/s1
InChIKeyBGAXFHHCXMTPMW-HGQXDNSISA-N
MW394.38 g/mol
LogP0.59
Rot. Bonds3

About [(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

[(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 (PubChem CID 25131174) has the molecular formula C19H22O9 and a molecular weight of 394.38 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID25131174
Molecular FormulaC19H22O9
Molecular Weight394.38 g/mol
Exact Mass394.13
IUPAC Name[(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
SMILESCC1(C)OC(=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/c1-18(2)27-17(25)19(28-18)8-13(22)16(24)14(9-19)26-15(23)6-4-10-3-5-11(20)12(21)7-10/h3-7,13-14,16,20-22,24H,8-9H2,1-2H3/b6-4+/t13-,14-,16-,19+/m1/s1
InChIKeyBGAXFHHCXMTPMW-HGQXDNSISA-N
XLogP0.59
TPSA142.75 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
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'}

Analyze [(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 with MolForge

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Related Compounds

[(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
[(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
(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
(1S,3R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid
CID 162711223
(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
[(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
[(1R,2S,3R,5R)-2,3,5-trihydroxy-5-(methylcarbamoyl)cyclohexyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 25017117
(1S,3R,4S,5R)-1,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4,5-dihydroxycyclohexane-1-carboxylic acid
CID 170924502

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC1(C)OC(=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 [(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?
The InChIKey is BGAXFHHCXMTPMW-HGQXDNSISA-N. The full InChI is InChI=1S/C19H22O9/c1-18(2)27-17(25)19(28-18)8-13(22)16(24)14(9-19)26-15(23)6-4-10-3-5-11(20)12(21)7-10/h3-7,13-14,16,20-22,24H,8-9H2,1-2H3/b6-4+/t13-,14-,16-,19+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 394.38 g/mol, XLogP of 0.59, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 25131174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).