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

C35H44O6 — CID 162843129

IUPAC(3S)-3-[(2R,3R,6S)-6-[[(1R,3S)-2,2-dimethyl-3-prop-1-en-2-ylcyclobutyl]methyl]-7-hydroxy-2,3-dimethyl-6-(3-methylbut-2-enyl)-4,5-dioxo-2,3-dihydrochromen-8-yl]-3-phenylpropanoic acid
SMILESC=C(C)[C@@H]1C[C@H](C[C@]2(CC=C(C)C)C(=O)C3=C(O[C@H](C)[C@@H](C)C3=O)C([C@@H](CC(=O)O)c3ccccc3)=C2O)C1(C)C
InChIInChI=1S/C35H44O6/c1-19(2)14-15-35(18-24-16-26(20(3)4)34(24,7)8)32(39)28(25(17-27(36)37)23-12-10-9-11-13-23)31-29(33(35)40)30(38)21(5)22(6)41-31/h9-14,21-22,24-26,39H,3,15-18H2,1-2,4-8H3,(H,36,37)/t21-,22-,24-,25+,26+,35+/m1/s1
InChIKeyFLGWKMXAOWPYPP-AJORTJKTSA-N
MW560.73 g/mol
LogP7.49
Rot. Bonds9

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

(3S)-3-[(2R,3R,6S)-6-[[(1R,3S)-2,2-dimethyl-3-prop-1-en-2-ylcyclobutyl]methyl]-7-hydroxy-2,3-dimethyl-6-(3-methylbut-2-enyl)-4,5-dioxo-2,3-dihydrochromen-8-yl]-3-phenylpropanoic acid (PubChem CID 162843129) has the molecular formula C35H44O6 and a molecular weight of 560.73 g/mol. Its IUPAC name is (3S)-3-[(2R,3R,6S)-6-[[(1R,3S)-2,2-dimethyl-3-prop-1-en-2-ylcyclobutyl]methyl]-7-hydroxy-2,3-dimethyl-6-(3-methylbut-2-enyl)-4,5-dioxo-2,3-dihydrochromen-8-yl]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(3S)-3-[(2R,3R,6S)-6-[[(1R,3S)-2,2-dimethyl-3-prop-1-en-2-ylcyclobutyl]methyl]-7-hydroxy-2,3-dimethyl-6-(3-methylbut-2-enyl)-4,5-dioxo-2,3-dihydrochromen-8-yl]-3-phenylpropanoic acid
PubChem CID162843129
Molecular FormulaC35H44O6
Molecular Weight560.73 g/mol
Exact Mass560.31
IUPAC Name(3S)-3-[(2R,3R,6S)-6-[[(1R,3S)-2,2-dimethyl-3-prop-1-en-2-ylcyclobutyl]methyl]-7-hydroxy-2,3-dimethyl-6-(3-methylbut-2-enyl)-4,5-dioxo-2,3-dihydrochromen-8-yl]-3-phenylpropanoic acid
SMILESC=C(C)[C@@H]1C[C@H](C[C@]2(CC=C(C)C)C(=O)C3=C(O[C@H](C)[C@@H](C)C3=O)C([C@@H](CC(=O)O)c3ccccc3)=C2O)C1(C)C
InChIInChI=1S/C35H44O6/c1-19(2)14-15-35(18-24-16-26(20(3)4)34(24,7)8)32(39)28(25(17-27(36)37)23-12-10-9-11-13-23)31-29(33(35)40)30(38)21(5)22(6)41-31/h9-14,21-22,24-26,39H,3,15-18H2,1-2,4-8H3,(H,36,37)/t21-,22-,24-,25+,26+,35+/m1/s1
InChIKeyFLGWKMXAOWPYPP-AJORTJKTSA-N
XLogP7.49
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.73
LogP ≤ 57.49
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'}

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(2R,3R,6S)-6-[[(1R,3S)-2,2-dimethyl-3-prop-1-en-2-ylcyclobutyl]methyl]-7-hydroxy-2,3-dimethyl-6-(3-methylbut-2-enyl)-4,5-dioxo-2,3-dihydrochromen-8-yl]-3-phenylpropanoic acid?
The IUPAC name of (3S)-3-[(2R,3R,6S)-6-[[(1R,3S)-2,2-dimethyl-3-prop-1-en-2-ylcyclobutyl]methyl]-7-hydroxy-2,3-dimethyl-6-(3-methylbut-2-enyl)-4,5-dioxo-2,3-dihydrochromen-8-yl]-3-phenylpropanoic acid (CID 162843129) is (3S)-3-[(2R,3R,6S)-6-[[(1R,3S)-2,2-dimethyl-3-prop-1-en-2-ylcyclobutyl]methyl]-7-hydroxy-2,3-dimethyl-6-(3-methylbut-2-enyl)-4,5-dioxo-2,3-dihydrochromen-8-yl]-3-phenylpropanoic acid.
What is the SMILES notation for (3S)-3-[(2R,3R,6S)-6-[[(1R,3S)-2,2-dimethyl-3-prop-1-en-2-ylcyclobutyl]methyl]-7-hydroxy-2,3-dimethyl-6-(3-methylbut-2-enyl)-4,5-dioxo-2,3-dihydrochromen-8-yl]-3-phenylpropanoic acid?
The canonical SMILES for (3S)-3-[(2R,3R,6S)-6-[[(1R,3S)-2,2-dimethyl-3-prop-1-en-2-ylcyclobutyl]methyl]-7-hydroxy-2,3-dimethyl-6-(3-methylbut-2-enyl)-4,5-dioxo-2,3-dihydrochromen-8-yl]-3-phenylpropanoic acid is C=C(C)[C@@H]1C[C@H](C[C@]2(CC=C(C)C)C(=O)C3=C(O[C@H](C)[C@@H](C)C3=O)C([C@@H](CC(=O)O)c3ccccc3)=C2O)C1(C)C.
What is the InChIKey of (3S)-3-[(2R,3R,6S)-6-[[(1R,3S)-2,2-dimethyl-3-prop-1-en-2-ylcyclobutyl]methyl]-7-hydroxy-2,3-dimethyl-6-(3-methylbut-2-enyl)-4,5-dioxo-2,3-dihydrochromen-8-yl]-3-phenylpropanoic acid?
The InChIKey is FLGWKMXAOWPYPP-AJORTJKTSA-N. The full InChI is InChI=1S/C35H44O6/c1-19(2)14-15-35(18-24-16-26(20(3)4)34(24,7)8)32(39)28(25(17-27(36)37)23-12-10-9-11-13-23)31-29(33(35)40)30(38)21(5)22(6)41-31/h9-14,21-22,24-26,39H,3,15-18H2,1-2,4-8H3,(H,36,37)/t21-,22-,24-,25+,26+,35+/m1/s1.
What are the key properties of (3S)-3-[(2R,3R,6S)-6-[[(1R,3S)-2,2-dimethyl-3-prop-1-en-2-ylcyclobutyl]methyl]-7-hydroxy-2,3-dimethyl-6-(3-methylbut-2-enyl)-4,5-dioxo-2,3-dihydrochromen-8-yl]-3-phenylpropanoic acid?
(3S)-3-[(2R,3R,6S)-6-[[(1R,3S)-2,2-dimethyl-3-prop-1-en-2-ylcyclobutyl]methyl]-7-hydroxy-2,3-dimethyl-6-(3-methylbut-2-enyl)-4,5-dioxo-2,3-dihydrochromen-8-yl]-3-phenylpropanoic acid has a molecular weight of 560.73 g/mol, XLogP of 7.49, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(2R,3R,6S)-6-[[(1R,3S)-2,2-dimethyl-3-prop-1-en-2-ylcyclobutyl]methyl]-7-hydroxy-2,3-dimethyl-6-(3-methylbut-2-enyl)-4,5-dioxo-2,3-dihydrochromen-8-yl]-3-phenylpropanoic acid is sourced from PubChem (CID 162843129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).