methyl (3S)-3-[(2R,3S)-5,7-dihydroxy-2,3-dimethyl-6-(3-methylbut-2-enyl)-4-oxo-2,3-dihydrochromen-8-yl]hexanoate

C23H32O6 — CID 95790366

IUPACmethyl (3S)-3-[(2R,3S)-5,7-dihydroxy-2,3-dimethyl-6-(3-methylbut-2-enyl)-4-oxo-2,3-dihydrochromen-8-yl]hexanoate
SMILESCCC[C@@H](CC(=O)OC)c1c(O)c(CC=C(C)C)c(O)c2c1O[C@H](C)[C@H](C)C2=O
InChIInChI=1S/C23H32O6/c1-7-8-15(11-17(24)28-6)18-21(26)16(10-9-12(2)3)22(27)19-20(25)13(4)14(5)29-23(18)19/h9,13-15,26-27H,7-8,10-11H2,1-6H3/t13-,14+,15-/m0/s1
InChIKeyBBOZJMXUZFRFSL-ZNMIVQPWSA-N
MW404.50 g/mol
LogP4.65
Rot. Bonds7

About methyl (3S)-3-[(2R,3S)-5,7-dihydroxy-2,3-dimethyl-6-(3-methylbut-2-enyl)-4-oxo-2,3-dihydrochromen-8-yl]hexanoate

methyl (3S)-3-[(2R,3S)-5,7-dihydroxy-2,3-dimethyl-6-(3-methylbut-2-enyl)-4-oxo-2,3-dihydrochromen-8-yl]hexanoate (PubChem CID 95790366) has the molecular formula C23H32O6 and a molecular weight of 404.50 g/mol. Its IUPAC name is methyl (3S)-3-[(2R,3S)-5,7-dihydroxy-2,3-dimethyl-6-(3-methylbut-2-enyl)-4-oxo-2,3-dihydrochromen-8-yl]hexanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[(2R,3S)-5,7-dihydroxy-2,3-dimethyl-6-(3-methylbut-2-enyl)-4-oxo-2,3-dihydrochromen-8-yl]hexanoate
PubChem CID95790366
Molecular FormulaC23H32O6
Molecular Weight404.50 g/mol
Exact Mass404.22
IUPAC Namemethyl (3S)-3-[(2R,3S)-5,7-dihydroxy-2,3-dimethyl-6-(3-methylbut-2-enyl)-4-oxo-2,3-dihydrochromen-8-yl]hexanoate
SMILESCCC[C@@H](CC(=O)OC)c1c(O)c(CC=C(C)C)c(O)c2c1O[C@H](C)[C@H](C)C2=O
InChIInChI=1S/C23H32O6/c1-7-8-15(11-17(24)28-6)18-21(26)16(10-9-12(2)3)22(27)19-20(25)13(4)14(5)29-23(18)19/h9,13-15,26-27H,7-8,10-11H2,1-6H3/t13-,14+,15-/m0/s1
InChIKeyBBOZJMXUZFRFSL-ZNMIVQPWSA-N
XLogP4.65
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (3R)-3-[(2S,3S)-5,7-dihydroxy-2,3-dimethyl-6-(3-methylbut-2-enyl)-4-oxo-2,3-dihydrochromen-8-yl]hexanoate
CID 95790369
methyl (3R)-3-[(7R,8R)-5-hydroxy-2,2,7,8-tetramethyl-6-oxo-7,8-dihydropyrano[3,2-g]chromen-10-yl]hexanoate
CID 162921529
(2S,3S,10R)-5-hydroxy-2,3-dimethyl-6-(3-methylbut-2-enyl)-10-propyl-2,3,9,10-tetrahydropyrano[2,3-h]chromene-4,8-dione
CID 97045381
(3R)-3-[(2S,3R)-5-hydroxy-2,3,8,8-tetramethyl-4-oxo-2,3-dihydropyrano[2,3-h]chromen-6-yl]hexanoic acid
CID 162932865
methyl (3S)-3-[(2R,3R,8S)-5-hydroxy-2,3-dimethyl-8-(3-methylbut-2-enyl)-8-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-4,7-dioxo-2,3-dihydrochromen-6-yl]hexanoate
CID 163194411
3-[(2R,3R)-5-hydroxy-2,3,8,8-tetramethyl-4-oxo-2,3-dihydropyrano[2,3-h]chromen-6-yl]heptanoic acid
CID 102394027
(3S)-3-[(7R,8S)-5-acetyloxy-2,2,7,8-tetramethyl-6-oxo-7,8-dihydropyrano[3,2-g]chromen-10-yl]hexanoic acid
CID 162890009
(2S,3R)-3,5,7-trihydroxy-8-methoxy-6-(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromen-4-one
CID 163015493
methyl 3-(2,4,6-trimethylphenyl)hexanoate
CID 112508703
(2S)-5,7-dihydroxy-2,8-dimethyl-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 162885818
(3R)-3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6,8-bis(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 26213316
(2R)-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 38351424

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[(2R,3S)-5,7-dihydroxy-2,3-dimethyl-6-(3-methylbut-2-enyl)-4-oxo-2,3-dihydrochromen-8-yl]hexanoate?
The IUPAC name of methyl (3S)-3-[(2R,3S)-5,7-dihydroxy-2,3-dimethyl-6-(3-methylbut-2-enyl)-4-oxo-2,3-dihydrochromen-8-yl]hexanoate (CID 95790366) is methyl (3S)-3-[(2R,3S)-5,7-dihydroxy-2,3-dimethyl-6-(3-methylbut-2-enyl)-4-oxo-2,3-dihydrochromen-8-yl]hexanoate.
What is the SMILES notation for methyl (3S)-3-[(2R,3S)-5,7-dihydroxy-2,3-dimethyl-6-(3-methylbut-2-enyl)-4-oxo-2,3-dihydrochromen-8-yl]hexanoate?
The canonical SMILES for methyl (3S)-3-[(2R,3S)-5,7-dihydroxy-2,3-dimethyl-6-(3-methylbut-2-enyl)-4-oxo-2,3-dihydrochromen-8-yl]hexanoate is CCC[C@@H](CC(=O)OC)c1c(O)c(CC=C(C)C)c(O)c2c1O[C@H](C)[C@H](C)C2=O.
What is the InChIKey of methyl (3S)-3-[(2R,3S)-5,7-dihydroxy-2,3-dimethyl-6-(3-methylbut-2-enyl)-4-oxo-2,3-dihydrochromen-8-yl]hexanoate?
The InChIKey is BBOZJMXUZFRFSL-ZNMIVQPWSA-N. The full InChI is InChI=1S/C23H32O6/c1-7-8-15(11-17(24)28-6)18-21(26)16(10-9-12(2)3)22(27)19-20(25)13(4)14(5)29-23(18)19/h9,13-15,26-27H,7-8,10-11H2,1-6H3/t13-,14+,15-/m0/s1.
What are the key properties of methyl (3S)-3-[(2R,3S)-5,7-dihydroxy-2,3-dimethyl-6-(3-methylbut-2-enyl)-4-oxo-2,3-dihydrochromen-8-yl]hexanoate?
methyl (3S)-3-[(2R,3S)-5,7-dihydroxy-2,3-dimethyl-6-(3-methylbut-2-enyl)-4-oxo-2,3-dihydrochromen-8-yl]hexanoate has a molecular weight of 404.50 g/mol, XLogP of 4.65, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[(2R,3S)-5,7-dihydroxy-2,3-dimethyl-6-(3-methylbut-2-enyl)-4-oxo-2,3-dihydrochromen-8-yl]hexanoate is sourced from PubChem (CID 95790366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).