methyl (3R,5R)-3,5-dihydroxy-7-phenylheptanoate

C14H20O4 — CID 10332448

IUPACmethyl (3R,5R)-3,5-dihydroxy-7-phenylheptanoate
SMILESCOC(=O)C[C@H](O)C[C@H](O)CCc1ccccc1
InChIInChI=1S/C14H20O4/c1-18-14(17)10-13(16)9-12(15)8-7-11-5-3-2-4-6-11/h2-6,12-13,15-16H,7-10H2,1H3/t12-,13-/m1/s1
InChIKeyCRLBHHHQWUGRFO-CHWSQXEVSA-N
MW252.31 g/mol
LogP1.29
Rot. Bonds7

About methyl (3R,5R)-3,5-dihydroxy-7-phenylheptanoate

methyl (3R,5R)-3,5-dihydroxy-7-phenylheptanoate (PubChem CID 10332448) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is methyl (3R,5R)-3,5-dihydroxy-7-phenylheptanoate.

Molecular Properties

Compound Namemethyl (3R,5R)-3,5-dihydroxy-7-phenylheptanoate
PubChem CID10332448
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Namemethyl (3R,5R)-3,5-dihydroxy-7-phenylheptanoate
SMILESCOC(=O)C[C@H](O)C[C@H](O)CCc1ccccc1
InChIInChI=1S/C14H20O4/c1-18-14(17)10-13(16)9-12(15)8-7-11-5-3-2-4-6-11/h2-6,12-13,15-16H,7-10H2,1H3/t12-,13-/m1/s1
InChIKeyCRLBHHHQWUGRFO-CHWSQXEVSA-N
XLogP1.29
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Diethyl 2-benzylpropanedioate
CID 69090
Tetrahydro-2,2-dimethyl-4-phenyl-2H-pyran-4-acetic acid
CID 2877764
Methyl 3-hydroxy-2-phenylpropanoate
CID 239086
Andavadoic Acid
CID 9969798
Epiplakinic Acid H
CID 10342789
3-Hydroxy-5-oxo-7-phenyl-heptanoic acid
CID 44303431
5-(Biphenyl-4-yl)-3-methoxypentanoic acid
CID 45482998
Epiplakinic Acid G
CID 10410583
3-Phenyl-8-oxa-bicyclo[3.2.1]octane-2-carboxylic acid methyl ester
CID 23449969
(R)-3-Hydroxy-5-phenylpentanoic acid
CID 11106233
2-[(3S,4S,6R)-4,6-dimethyl-6-[(2R)-2-methyl-11-phenylundecyl]dioxan-3-yl]acetic acid
CID 127043574
(E)-3-benzyl-6,8-dihydroxyoct-2-en-4-one
CID 25194995

Frequently Asked Questions

What is the IUPAC name of methyl (3R,5R)-3,5-dihydroxy-7-phenylheptanoate?
The IUPAC name of methyl (3R,5R)-3,5-dihydroxy-7-phenylheptanoate (CID 10332448) is methyl (3R,5R)-3,5-dihydroxy-7-phenylheptanoate.
What is the SMILES notation for methyl (3R,5R)-3,5-dihydroxy-7-phenylheptanoate?
The canonical SMILES for methyl (3R,5R)-3,5-dihydroxy-7-phenylheptanoate is COC(=O)C[C@H](O)C[C@H](O)CCc1ccccc1.
What is the InChIKey of methyl (3R,5R)-3,5-dihydroxy-7-phenylheptanoate?
The InChIKey is CRLBHHHQWUGRFO-CHWSQXEVSA-N. The full InChI is InChI=1S/C14H20O4/c1-18-14(17)10-13(16)9-12(15)8-7-11-5-3-2-4-6-11/h2-6,12-13,15-16H,7-10H2,1H3/t12-,13-/m1/s1.
What are the key properties of methyl (3R,5R)-3,5-dihydroxy-7-phenylheptanoate?
methyl (3R,5R)-3,5-dihydroxy-7-phenylheptanoate has a molecular weight of 252.31 g/mol, XLogP of 1.29, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,5R)-3,5-dihydroxy-7-phenylheptanoate is sourced from PubChem (CID 10332448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).