benzhydryl (3R)-3-hydroxy-4-methyl-2-methylidenepentanoate

C20H22O3 — CID 122219133

IUPACbenzhydryl (3R)-3-hydroxy-4-methyl-2-methylidenepentanoate
SMILESC=C(C(=O)OC(c1ccccc1)c1ccccc1)[C@H](O)C(C)C
InChIInChI=1S/C20H22O3/c1-14(2)18(21)15(3)20(22)23-19(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-14,18-19,21H,3H2,1-2H3/t18-/m1/s1
InChIKeyISTOLYJBOOCMCK-GOSISDBHSA-N
MW310.39 g/mol
LogP3.89
Rot. Bonds6

About benzhydryl (3R)-3-hydroxy-4-methyl-2-methylidenepentanoate

benzhydryl (3R)-3-hydroxy-4-methyl-2-methylidenepentanoate (PubChem CID 122219133) has the molecular formula C20H22O3 and a molecular weight of 310.39 g/mol. Its IUPAC name is benzhydryl (3R)-3-hydroxy-4-methyl-2-methylidenepentanoate.

Molecular Properties

Compound Namebenzhydryl (3R)-3-hydroxy-4-methyl-2-methylidenepentanoate
PubChem CID122219133
Molecular FormulaC20H22O3
Molecular Weight310.39 g/mol
Exact Mass310.16
IUPAC Namebenzhydryl (3R)-3-hydroxy-4-methyl-2-methylidenepentanoate
SMILESC=C(C(=O)OC(c1ccccc1)c1ccccc1)[C@H](O)C(C)C
InChIInChI=1S/C20H22O3/c1-14(2)18(21)15(3)20(22)23-19(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-14,18-19,21H,3H2,1-2H3/t18-/m1/s1
InChIKeyISTOLYJBOOCMCK-GOSISDBHSA-N
XLogP3.89
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

benzhydryl 2-hydroxybut-2-enoate
CID 154093504
1-phenylethyl 3-methyl-2-methylidenepentanoate
CID 118040236
benzhydryl 2,2-dihydroxyacetate
CID 11076121
benzhydryl (2S)-2-bromopropanoate
CID 124603852
benzhydryl (2R)-2-chloropropanoate
CID 14524946
3-hydroxy-2-methylidene-4-phenylpentanoic acid
CID 15082521
benzhydryl (2S)-2-hydroxy-4-methylpentanoate
CID 10266710
benzhydryl acetate;hydrazine
CID 122610283
butan-2-yl 2-methylidene-3-phenylpentanoate
CID 174904170
1,1,1,3,3,3-hexafluoropropan-2-yl (3S,4S,5S)-3-hydroxy-4-methyl-2-methylidene-5-phenyl-5-triethylsilyloxypentanoate
CID 132570553
1,1,1,3,3,3-hexafluoropropan-2-yl (3R,4S,5S)-3-hydroxy-4-methyl-2-methylidene-5-phenyl-5-triethylsilyloxypentanoate
CID 132570554
methyl 2-benzhydrylprop-2-enoate
CID 67016942

Frequently Asked Questions

What is the IUPAC name of benzhydryl (3R)-3-hydroxy-4-methyl-2-methylidenepentanoate?
The IUPAC name of benzhydryl (3R)-3-hydroxy-4-methyl-2-methylidenepentanoate (CID 122219133) is benzhydryl (3R)-3-hydroxy-4-methyl-2-methylidenepentanoate.
What is the SMILES notation for benzhydryl (3R)-3-hydroxy-4-methyl-2-methylidenepentanoate?
The canonical SMILES for benzhydryl (3R)-3-hydroxy-4-methyl-2-methylidenepentanoate is C=C(C(=O)OC(c1ccccc1)c1ccccc1)[C@H](O)C(C)C.
What is the InChIKey of benzhydryl (3R)-3-hydroxy-4-methyl-2-methylidenepentanoate?
The InChIKey is ISTOLYJBOOCMCK-GOSISDBHSA-N. The full InChI is InChI=1S/C20H22O3/c1-14(2)18(21)15(3)20(22)23-19(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-14,18-19,21H,3H2,1-2H3/t18-/m1/s1.
What are the key properties of benzhydryl (3R)-3-hydroxy-4-methyl-2-methylidenepentanoate?
benzhydryl (3R)-3-hydroxy-4-methyl-2-methylidenepentanoate has a molecular weight of 310.39 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (3R)-3-hydroxy-4-methyl-2-methylidenepentanoate is sourced from PubChem (CID 122219133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).