3-[4-hydroxy-7,7-dimethyl-3-(3-methylbutanoyl)-4a,6-bis(3-methylbut-2-enyl)-2-oxo-5,6-dihydrochromen-8-yl]-3-phenylpropanoic acid

C35H46O6 — CID 54687893

IUPAC3-[4-hydroxy-7,7-dimethyl-3-(3-methylbutanoyl)-4a,6-bis(3-methylbut-2-enyl)-2-oxo-5,6-dihydrochromen-8-yl]-3-phenylpropanoic acid
SMILESCC(C)=CCC1CC2(CC=C(C)C)C(O)=C(C(=O)CC(C)C)C(=O)OC2=C(C(CC(=O)O)c2ccccc2)C1(C)C
InChIInChI=1S/C35H46O6/c1-21(2)14-15-25-20-35(17-16-22(3)4)31(39)29(27(36)18-23(5)6)33(40)41-32(35)30(34(25,7)8)26(19-28(37)38)24-12-10-9-11-13-24/h9-14,16,23,25-26,39H,15,17-20H2,1-8H3,(H,37,38)
InChIKeyCNEAMBBQTZXVRE-UHFFFAOYSA-N
MW562.75 g/mol
LogP8.23
Rot. Bonds11

About 3-[4-hydroxy-7,7-dimethyl-3-(3-methylbutanoyl)-4a,6-bis(3-methylbut-2-enyl)-2-oxo-5,6-dihydrochromen-8-yl]-3-phenylpropanoic acid

3-[4-hydroxy-7,7-dimethyl-3-(3-methylbutanoyl)-4a,6-bis(3-methylbut-2-enyl)-2-oxo-5,6-dihydrochromen-8-yl]-3-phenylpropanoic acid (PubChem CID 54687893) has the molecular formula C35H46O6 and a molecular weight of 562.75 g/mol. Its IUPAC name is 3-[4-hydroxy-7,7-dimethyl-3-(3-methylbutanoyl)-4a,6-bis(3-methylbut-2-enyl)-2-oxo-5,6-dihydrochromen-8-yl]-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[4-hydroxy-7,7-dimethyl-3-(3-methylbutanoyl)-4a,6-bis(3-methylbut-2-enyl)-2-oxo-5,6-dihydrochromen-8-yl]-3-phenylpropanoic acid
PubChem CID54687893
Molecular FormulaC35H46O6
Molecular Weight562.75 g/mol
Exact Mass562.33
IUPAC Name3-[4-hydroxy-7,7-dimethyl-3-(3-methylbutanoyl)-4a,6-bis(3-methylbut-2-enyl)-2-oxo-5,6-dihydrochromen-8-yl]-3-phenylpropanoic acid
SMILESCC(C)=CCC1CC2(CC=C(C)C)C(O)=C(C(=O)CC(C)C)C(=O)OC2=C(C(CC(=O)O)c2ccccc2)C1(C)C
InChIInChI=1S/C35H46O6/c1-21(2)14-15-25-20-35(17-16-22(3)4)31(39)29(27(36)18-23(5)6)33(40)41-32(35)30(34(25,7)8)26(19-28(37)38)24-12-10-9-11-13-24/h9-14,16,23,25-26,39H,15,17-20H2,1-8H3,(H,37,38)
InChIKeyCNEAMBBQTZXVRE-UHFFFAOYSA-N
XLogP8.23
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.75
LogP ≤ 58.23
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-[4-hydroxy-7,7-dimethyl-3-(3-methylbutanoyl)-4a,6-bis(3-methylbut-2-enyl)-2-oxo-5,6-dihydrochromen-8-yl]-3-phenylpropanoic acid?
The IUPAC name of 3-[4-hydroxy-7,7-dimethyl-3-(3-methylbutanoyl)-4a,6-bis(3-methylbut-2-enyl)-2-oxo-5,6-dihydrochromen-8-yl]-3-phenylpropanoic acid (CID 54687893) is 3-[4-hydroxy-7,7-dimethyl-3-(3-methylbutanoyl)-4a,6-bis(3-methylbut-2-enyl)-2-oxo-5,6-dihydrochromen-8-yl]-3-phenylpropanoic acid.
What is the SMILES notation for 3-[4-hydroxy-7,7-dimethyl-3-(3-methylbutanoyl)-4a,6-bis(3-methylbut-2-enyl)-2-oxo-5,6-dihydrochromen-8-yl]-3-phenylpropanoic acid?
The canonical SMILES for 3-[4-hydroxy-7,7-dimethyl-3-(3-methylbutanoyl)-4a,6-bis(3-methylbut-2-enyl)-2-oxo-5,6-dihydrochromen-8-yl]-3-phenylpropanoic acid is CC(C)=CCC1CC2(CC=C(C)C)C(O)=C(C(=O)CC(C)C)C(=O)OC2=C(C(CC(=O)O)c2ccccc2)C1(C)C.
What is the InChIKey of 3-[4-hydroxy-7,7-dimethyl-3-(3-methylbutanoyl)-4a,6-bis(3-methylbut-2-enyl)-2-oxo-5,6-dihydrochromen-8-yl]-3-phenylpropanoic acid?
The InChIKey is CNEAMBBQTZXVRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46O6/c1-21(2)14-15-25-20-35(17-16-22(3)4)31(39)29(27(36)18-23(5)6)33(40)41-32(35)30(34(25,7)8)26(19-28(37)38)24-12-10-9-11-13-24/h9-14,16,23,25-26,39H,15,17-20H2,1-8H3,(H,37,38).
What are the key properties of 3-[4-hydroxy-7,7-dimethyl-3-(3-methylbutanoyl)-4a,6-bis(3-methylbut-2-enyl)-2-oxo-5,6-dihydrochromen-8-yl]-3-phenylpropanoic acid?
3-[4-hydroxy-7,7-dimethyl-3-(3-methylbutanoyl)-4a,6-bis(3-methylbut-2-enyl)-2-oxo-5,6-dihydrochromen-8-yl]-3-phenylpropanoic acid has a molecular weight of 562.75 g/mol, XLogP of 8.23, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-hydroxy-7,7-dimethyl-3-(3-methylbutanoyl)-4a,6-bis(3-methylbut-2-enyl)-2-oxo-5,6-dihydrochromen-8-yl]-3-phenylpropanoic acid is sourced from PubChem (CID 54687893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).