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

C35H44O6 — CID 154496764

IUPAC(3S)-3-[(2R,3S,8S)-5-hydroxy-2,3-dimethyl-8-(3-methylbut-2-enyl)-8-[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-4,7-dioxo-2,3-dihydrochromen-6-yl]-3-phenylpropanoic acid
SMILESC=C(C)[C@@H](CC=C(C)C)C[C@]1(CC=C(C)C)C(=O)C([C@@H](CC(=O)O)c2ccccc2)=C(O)C2=C1O[C@H](C)[C@H](C)C2=O
InChIInChI=1S/C35H44O6/c1-20(2)14-15-26(22(5)6)19-35(17-16-21(3)4)33(40)29(27(18-28(36)37)25-12-10-9-11-13-25)32(39)30-31(38)23(7)24(8)41-34(30)35/h9-14,16,23-24,26-27,39H,5,15,17-19H2,1-4,6-8H3,(H,36,37)/t23-,24+,26-,27-,35+/m0/s1
InChIKeyWMAJMUHAAGXJIK-IANRPZNTSA-N
MW560.73 g/mol
LogP7.80
Rot. Bonds11

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

(3S)-3-[(2R,3S,8S)-5-hydroxy-2,3-dimethyl-8-(3-methylbut-2-enyl)-8-[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-4,7-dioxo-2,3-dihydrochromen-6-yl]-3-phenylpropanoic acid (PubChem CID 154496764) has the molecular formula C35H44O6 and a molecular weight of 560.73 g/mol. Its IUPAC name is (3S)-3-[(2R,3S,8S)-5-hydroxy-2,3-dimethyl-8-(3-methylbut-2-enyl)-8-[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-4,7-dioxo-2,3-dihydrochromen-6-yl]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(3S)-3-[(2R,3S,8S)-5-hydroxy-2,3-dimethyl-8-(3-methylbut-2-enyl)-8-[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-4,7-dioxo-2,3-dihydrochromen-6-yl]-3-phenylpropanoic acid
PubChem CID154496764
Molecular FormulaC35H44O6
Molecular Weight560.73 g/mol
Exact Mass560.31
IUPAC Name(3S)-3-[(2R,3S,8S)-5-hydroxy-2,3-dimethyl-8-(3-methylbut-2-enyl)-8-[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-4,7-dioxo-2,3-dihydrochromen-6-yl]-3-phenylpropanoic acid
SMILESC=C(C)[C@@H](CC=C(C)C)C[C@]1(CC=C(C)C)C(=O)C([C@@H](CC(=O)O)c2ccccc2)=C(O)C2=C1O[C@H](C)[C@H](C)C2=O
InChIInChI=1S/C35H44O6/c1-20(2)14-15-26(22(5)6)19-35(17-16-21(3)4)33(40)29(27(18-28(36)37)25-12-10-9-11-13-25)32(39)30-31(38)23(7)24(8)41-34(30)35/h9-14,16,23-24,26-27,39H,5,15,17-19H2,1-4,6-8H3,(H,36,37)/t23-,24+,26-,27-,35+/m0/s1
InChIKeyWMAJMUHAAGXJIK-IANRPZNTSA-N
XLogP7.80
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.73
LogP ≤ 57.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3S)-3-[(2R,3S,8S)-5-hydroxy-2,3-dimethyl-8-(3-methylbut-2-enyl)-8-[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-4,7-dioxo-2,3-dihydrochromen-6-yl]-3-phenylpropanoic acid with MolForge

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Related Compounds

7-Hydroxy-6,6-bis(3-methylbut-2-enyl)-8-(2-methylpropanoyl)-4-phenylchromene-2,5-dione
CID 122187713
mahureone A
CID 54687893
3-[(2R,3R)-5-hydroxy-2,3-dimethyl-8-(3-methylbut-2-enyl)-8-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)-4,7-dioxo-2,3-dihydrochromen-6-yl]-3-phenylpropanoic acid
CID 10984572
Isobrasiliensophyllic acid A
CID 10030713
Brasiliensophyllic acid A
CID 10257238
Brasiliensophyllic acid B
CID 44566684
Isobrasiliensophyllic acid B
CID 44566693
Brasiliensophyllic acid C
CID 44566694
Isobrasiliensophyllic acid C
CID 44566695
Mahureone B
CID 54677145
3-[5-Hydroxy-2,3-dimethyl-8-(3-methylbut-2-enyl)-8-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)-4,7-dioxo-2,3-dihydrochromen-6-yl]-3-phenylpropanoic acid
CID 12302262
Calofloride
CID 21676132

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(2R,3S,8S)-5-hydroxy-2,3-dimethyl-8-(3-methylbut-2-enyl)-8-[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-4,7-dioxo-2,3-dihydrochromen-6-yl]-3-phenylpropanoic acid?
The IUPAC name of (3S)-3-[(2R,3S,8S)-5-hydroxy-2,3-dimethyl-8-(3-methylbut-2-enyl)-8-[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-4,7-dioxo-2,3-dihydrochromen-6-yl]-3-phenylpropanoic acid (CID 154496764) is (3S)-3-[(2R,3S,8S)-5-hydroxy-2,3-dimethyl-8-(3-methylbut-2-enyl)-8-[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-4,7-dioxo-2,3-dihydrochromen-6-yl]-3-phenylpropanoic acid.
What is the SMILES notation for (3S)-3-[(2R,3S,8S)-5-hydroxy-2,3-dimethyl-8-(3-methylbut-2-enyl)-8-[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-4,7-dioxo-2,3-dihydrochromen-6-yl]-3-phenylpropanoic acid?
The canonical SMILES for (3S)-3-[(2R,3S,8S)-5-hydroxy-2,3-dimethyl-8-(3-methylbut-2-enyl)-8-[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-4,7-dioxo-2,3-dihydrochromen-6-yl]-3-phenylpropanoic acid is C=C(C)[C@@H](CC=C(C)C)C[C@]1(CC=C(C)C)C(=O)C([C@@H](CC(=O)O)c2ccccc2)=C(O)C2=C1O[C@H](C)[C@H](C)C2=O.
What is the InChIKey of (3S)-3-[(2R,3S,8S)-5-hydroxy-2,3-dimethyl-8-(3-methylbut-2-enyl)-8-[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-4,7-dioxo-2,3-dihydrochromen-6-yl]-3-phenylpropanoic acid?
The InChIKey is WMAJMUHAAGXJIK-IANRPZNTSA-N. The full InChI is InChI=1S/C35H44O6/c1-20(2)14-15-26(22(5)6)19-35(17-16-21(3)4)33(40)29(27(18-28(36)37)25-12-10-9-11-13-25)32(39)30-31(38)23(7)24(8)41-34(30)35/h9-14,16,23-24,26-27,39H,5,15,17-19H2,1-4,6-8H3,(H,36,37)/t23-,24+,26-,27-,35+/m0/s1.
What are the key properties of (3S)-3-[(2R,3S,8S)-5-hydroxy-2,3-dimethyl-8-(3-methylbut-2-enyl)-8-[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-4,7-dioxo-2,3-dihydrochromen-6-yl]-3-phenylpropanoic acid?
(3S)-3-[(2R,3S,8S)-5-hydroxy-2,3-dimethyl-8-(3-methylbut-2-enyl)-8-[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-4,7-dioxo-2,3-dihydrochromen-6-yl]-3-phenylpropanoic acid has a molecular weight of 560.73 g/mol, XLogP of 7.80, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(2R,3S,8S)-5-hydroxy-2,3-dimethyl-8-(3-methylbut-2-enyl)-8-[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-4,7-dioxo-2,3-dihydrochromen-6-yl]-3-phenylpropanoic acid is sourced from PubChem (CID 154496764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).