3-[(2R,3R)-7-hydroxy-2,3-dimethyl-6-(3-methylbut-3-enyl)-6-(2-methylprop-1-enyl)-4,5-dioxo-2,3-dihydrochromen-8-yl]-3-phenylpropanoic acid

C29H34O6 — CID 44566694

IUPAC3-[(2R,3R)-7-hydroxy-2,3-dimethyl-6-(3-methylbut-3-enyl)-6-(2-methylprop-1-enyl)-4,5-dioxo-2,3-dihydrochromen-8-yl]-3-phenylpropanoic acid
SMILESC=C(C)CCC1(C=C(C)C)C(=O)C2=C(O[C@H](C)[C@@H](C)C2=O)C(C(CC(=O)O)c2ccccc2)=C1O
InChIInChI=1S/C29H34O6/c1-16(2)12-13-29(15-17(3)4)27(33)23(21(14-22(30)31)20-10-8-7-9-11-20)26-24(28(29)34)25(32)18(5)19(6)35-26/h7-11,15,18-19,21,33H,1,12-14H2,2-6H3,(H,30,31)/t18-,19-,21?,29?/m1/s1
InChIKeyGZNWWAGBASVLIH-JEHKQGMSSA-N
MW478.59 g/mol
LogP5.83
Rot. Bonds8

About 3-[(2R,3R)-7-hydroxy-2,3-dimethyl-6-(3-methylbut-3-enyl)-6-(2-methylprop-1-enyl)-4,5-dioxo-2,3-dihydrochromen-8-yl]-3-phenylpropanoic acid

3-[(2R,3R)-7-hydroxy-2,3-dimethyl-6-(3-methylbut-3-enyl)-6-(2-methylprop-1-enyl)-4,5-dioxo-2,3-dihydrochromen-8-yl]-3-phenylpropanoic acid (PubChem CID 44566694) has the molecular formula C29H34O6 and a molecular weight of 478.59 g/mol. Its IUPAC name is 3-[(2R,3R)-7-hydroxy-2,3-dimethyl-6-(3-methylbut-3-enyl)-6-(2-methylprop-1-enyl)-4,5-dioxo-2,3-dihydrochromen-8-yl]-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[(2R,3R)-7-hydroxy-2,3-dimethyl-6-(3-methylbut-3-enyl)-6-(2-methylprop-1-enyl)-4,5-dioxo-2,3-dihydrochromen-8-yl]-3-phenylpropanoic acid
PubChem CID44566694
Molecular FormulaC29H34O6
Molecular Weight478.59 g/mol
Exact Mass478.24
IUPAC Name3-[(2R,3R)-7-hydroxy-2,3-dimethyl-6-(3-methylbut-3-enyl)-6-(2-methylprop-1-enyl)-4,5-dioxo-2,3-dihydrochromen-8-yl]-3-phenylpropanoic acid
SMILESC=C(C)CCC1(C=C(C)C)C(=O)C2=C(O[C@H](C)[C@@H](C)C2=O)C(C(CC(=O)O)c2ccccc2)=C1O
InChIInChI=1S/C29H34O6/c1-16(2)12-13-29(15-17(3)4)27(33)23(21(14-22(30)31)20-10-8-7-9-11-20)26-24(28(29)34)25(32)18(5)19(6)35-26/h7-11,15,18-19,21,33H,1,12-14H2,2-6H3,(H,30,31)/t18-,19-,21?,29?/m1/s1
InChIKeyGZNWWAGBASVLIH-JEHKQGMSSA-N
XLogP5.83
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.59
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R,3R)-7-hydroxy-2,3-dimethyl-6-(3-methylbut-3-enyl)-6-(2-methylprop-1-enyl)-4,5-dioxo-2,3-dihydrochromen-8-yl]-3-phenylpropanoic acid?
The IUPAC name of 3-[(2R,3R)-7-hydroxy-2,3-dimethyl-6-(3-methylbut-3-enyl)-6-(2-methylprop-1-enyl)-4,5-dioxo-2,3-dihydrochromen-8-yl]-3-phenylpropanoic acid (CID 44566694) is 3-[(2R,3R)-7-hydroxy-2,3-dimethyl-6-(3-methylbut-3-enyl)-6-(2-methylprop-1-enyl)-4,5-dioxo-2,3-dihydrochromen-8-yl]-3-phenylpropanoic acid.
What is the SMILES notation for 3-[(2R,3R)-7-hydroxy-2,3-dimethyl-6-(3-methylbut-3-enyl)-6-(2-methylprop-1-enyl)-4,5-dioxo-2,3-dihydrochromen-8-yl]-3-phenylpropanoic acid?
The canonical SMILES for 3-[(2R,3R)-7-hydroxy-2,3-dimethyl-6-(3-methylbut-3-enyl)-6-(2-methylprop-1-enyl)-4,5-dioxo-2,3-dihydrochromen-8-yl]-3-phenylpropanoic acid is C=C(C)CCC1(C=C(C)C)C(=O)C2=C(O[C@H](C)[C@@H](C)C2=O)C(C(CC(=O)O)c2ccccc2)=C1O.
What is the InChIKey of 3-[(2R,3R)-7-hydroxy-2,3-dimethyl-6-(3-methylbut-3-enyl)-6-(2-methylprop-1-enyl)-4,5-dioxo-2,3-dihydrochromen-8-yl]-3-phenylpropanoic acid?
The InChIKey is GZNWWAGBASVLIH-JEHKQGMSSA-N. The full InChI is InChI=1S/C29H34O6/c1-16(2)12-13-29(15-17(3)4)27(33)23(21(14-22(30)31)20-10-8-7-9-11-20)26-24(28(29)34)25(32)18(5)19(6)35-26/h7-11,15,18-19,21,33H,1,12-14H2,2-6H3,(H,30,31)/t18-,19-,21?,29?/m1/s1.
What are the key properties of 3-[(2R,3R)-7-hydroxy-2,3-dimethyl-6-(3-methylbut-3-enyl)-6-(2-methylprop-1-enyl)-4,5-dioxo-2,3-dihydrochromen-8-yl]-3-phenylpropanoic acid?
3-[(2R,3R)-7-hydroxy-2,3-dimethyl-6-(3-methylbut-3-enyl)-6-(2-methylprop-1-enyl)-4,5-dioxo-2,3-dihydrochromen-8-yl]-3-phenylpropanoic acid has a molecular weight of 478.59 g/mol, XLogP of 5.83, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,3R)-7-hydroxy-2,3-dimethyl-6-(3-methylbut-3-enyl)-6-(2-methylprop-1-enyl)-4,5-dioxo-2,3-dihydrochromen-8-yl]-3-phenylpropanoic acid is sourced from PubChem (CID 44566694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).