methyl (3S)-3-(3-hydroxy-4-oxochromen-2-yl)-5-methylhexanoate

C17H20O5 — CID 124879530

IUPACmethyl (3S)-3-(3-hydroxy-4-oxochromen-2-yl)-5-methylhexanoate
SMILESCOC(=O)C[C@H](CC(C)C)c1oc2ccccc2c(=O)c1O
InChIInChI=1S/C17H20O5/c1-10(2)8-11(9-14(18)21-3)17-16(20)15(19)12-6-4-5-7-13(12)22-17/h4-7,10-11,20H,8-9H2,1-3H3/t11-/m0/s1
InChIKeyUJAXRMHIZPQSDC-NSHDSACASA-N
MW304.34 g/mol
LogP3.19
Rot. Bonds5

About methyl (3S)-3-(3-hydroxy-4-oxochromen-2-yl)-5-methylhexanoate

methyl (3S)-3-(3-hydroxy-4-oxochromen-2-yl)-5-methylhexanoate (PubChem CID 124879530) has the molecular formula C17H20O5 and a molecular weight of 304.34 g/mol. Its IUPAC name is methyl (3S)-3-(3-hydroxy-4-oxochromen-2-yl)-5-methylhexanoate.

Molecular Properties

Compound Namemethyl (3S)-3-(3-hydroxy-4-oxochromen-2-yl)-5-methylhexanoate
PubChem CID124879530
Molecular FormulaC17H20O5
Molecular Weight304.34 g/mol
Exact Mass304.13
IUPAC Namemethyl (3S)-3-(3-hydroxy-4-oxochromen-2-yl)-5-methylhexanoate
SMILESCOC(=O)C[C@H](CC(C)C)c1oc2ccccc2c(=O)c1O
InChIInChI=1S/C17H20O5/c1-10(2)8-11(9-14(18)21-3)17-16(20)15(19)12-6-4-5-7-13(12)22-17/h4-7,10-11,20H,8-9H2,1-3H3/t11-/m0/s1
InChIKeyUJAXRMHIZPQSDC-NSHDSACASA-N
XLogP3.19
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (3S)-3-(3-hydroxy-4-oxochromen-2-yl)-3-(4-hydroxyphenyl)propanoate
CID 124878236
methyl (3S)-3-(3,4-dimethoxyphenyl)-3-(3-hydroxy-4-oxochromen-2-yl)propanoate
CID 124879262
methyl 3-(3-hydroxy-4-oxochromen-2-yl)-3-(2,3,4-trimethoxyphenyl)propanoate
CID 110207568
methyl (3S)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-4-oxochromen-2-yl)propanoate
CID 124879464
methyl (3R)-3-(4-hydroxy-2-oxochromen-3-yl)butanoate
CID 71681617
methyl 3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-5-methylhexanoate
CID 71704691
methyl (3S)-3-(4-hydroxy-2-oxochromen-3-yl)-3-(3-hydroxyphenyl)propanoate
CID 99984388
methyl (3R)-3-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]-5-methylhexanoate
CID 124878691
methyl 5-methyl-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)hexanoate
CID 75491051
methyl (3R)-5-methyl-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)hexanoate
CID 97487762
3-hydroxy-2-[4-(2-methylpropoxy)phenyl]chromen-4-one
CID 91901557
methyl (3S)-3-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-2-oxochromen-3-yl)propanoate
CID 99993083

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-(3-hydroxy-4-oxochromen-2-yl)-5-methylhexanoate?
The IUPAC name of methyl (3S)-3-(3-hydroxy-4-oxochromen-2-yl)-5-methylhexanoate (CID 124879530) is methyl (3S)-3-(3-hydroxy-4-oxochromen-2-yl)-5-methylhexanoate.
What is the SMILES notation for methyl (3S)-3-(3-hydroxy-4-oxochromen-2-yl)-5-methylhexanoate?
The canonical SMILES for methyl (3S)-3-(3-hydroxy-4-oxochromen-2-yl)-5-methylhexanoate is COC(=O)C[C@H](CC(C)C)c1oc2ccccc2c(=O)c1O.
What is the InChIKey of methyl (3S)-3-(3-hydroxy-4-oxochromen-2-yl)-5-methylhexanoate?
The InChIKey is UJAXRMHIZPQSDC-NSHDSACASA-N. The full InChI is InChI=1S/C17H20O5/c1-10(2)8-11(9-14(18)21-3)17-16(20)15(19)12-6-4-5-7-13(12)22-17/h4-7,10-11,20H,8-9H2,1-3H3/t11-/m0/s1.
What are the key properties of methyl (3S)-3-(3-hydroxy-4-oxochromen-2-yl)-5-methylhexanoate?
methyl (3S)-3-(3-hydroxy-4-oxochromen-2-yl)-5-methylhexanoate has a molecular weight of 304.34 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-(3-hydroxy-4-oxochromen-2-yl)-5-methylhexanoate is sourced from PubChem (CID 124879530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).