methyl (2S,3S)-3-hydroxy-2-[(1S)-1-phenylethyl]octanoate

C17H26O3 — CID 15605723

IUPACmethyl (2S,3S)-3-hydroxy-2-[(1S)-1-phenylethyl]octanoate
SMILESCCCCC[C@H](O)[C@@H](C(=O)OC)[C@H](C)c1ccccc1
InChIInChI=1S/C17H26O3/c1-4-5-7-12-15(18)16(17(19)20-3)13(2)14-10-8-6-9-11-14/h6,8-11,13,15-16,18H,4-5,7,12H2,1-3H3/t13-,15+,16+/m1/s1
InChIKeyIQPOQSNMBNNHGB-KBMXLJTQSA-N
MW278.39 g/mol
LogP3.52
Rot. Bonds8

About methyl (2S,3S)-3-hydroxy-2-[(1S)-1-phenylethyl]octanoate

methyl (2S,3S)-3-hydroxy-2-[(1S)-1-phenylethyl]octanoate (PubChem CID 15605723) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is methyl (2S,3S)-3-hydroxy-2-[(1S)-1-phenylethyl]octanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-3-hydroxy-2-[(1S)-1-phenylethyl]octanoate
PubChem CID15605723
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Namemethyl (2S,3S)-3-hydroxy-2-[(1S)-1-phenylethyl]octanoate
SMILESCCCCC[C@H](O)[C@@H](C(=O)OC)[C@H](C)c1ccccc1
InChIInChI=1S/C17H26O3/c1-4-5-7-12-15(18)16(17(19)20-3)13(2)14-10-8-6-9-11-14/h6,8-11,13,15-16,18H,4-5,7,12H2,1-3H3/t13-,15+,16+/m1/s1
InChIKeyIQPOQSNMBNNHGB-KBMXLJTQSA-N
XLogP3.52
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-phenylheptanoate
CID 143443478
methyl (2S,3S)-2-[(R)-hydroxy(phenyl)methyl]-3-phenylbutanoate
CID 101428067
(2R)-2-phenylheptan-3-ol
CID 91322845
methyl 12-hydroxy-2-phenyloctadecanoate
CID 139643446
methyl 3-hydroxy-2-propan-2-ylheptanoate
CID 62397377
3-hydroxy-2-phenyloctanamide
CID 70389819
methyl 2-hydroxy-3-phenylbutanoate
CID 14023743
methyl 3-phenylundecanoate
CID 608715
methyl 2-chloro-3-phenylbutanoate
CID 62225465
benzyl (2R,3S)-3-hydroxy-2-methylundecanoate
CID 101265644
methyl (2R,3S)-2-[hydroxy(phenyl)methyl]-3-phenylsulfanylheptanoate
CID 100933056
propan-2-yl 2-phenylheptanoate
CID 11075819

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-3-hydroxy-2-[(1S)-1-phenylethyl]octanoate?
The IUPAC name of methyl (2S,3S)-3-hydroxy-2-[(1S)-1-phenylethyl]octanoate (CID 15605723) is methyl (2S,3S)-3-hydroxy-2-[(1S)-1-phenylethyl]octanoate.
What is the SMILES notation for methyl (2S,3S)-3-hydroxy-2-[(1S)-1-phenylethyl]octanoate?
The canonical SMILES for methyl (2S,3S)-3-hydroxy-2-[(1S)-1-phenylethyl]octanoate is CCCCC[C@H](O)[C@@H](C(=O)OC)[C@H](C)c1ccccc1.
What is the InChIKey of methyl (2S,3S)-3-hydroxy-2-[(1S)-1-phenylethyl]octanoate?
The InChIKey is IQPOQSNMBNNHGB-KBMXLJTQSA-N. The full InChI is InChI=1S/C17H26O3/c1-4-5-7-12-15(18)16(17(19)20-3)13(2)14-10-8-6-9-11-14/h6,8-11,13,15-16,18H,4-5,7,12H2,1-3H3/t13-,15+,16+/m1/s1.
What are the key properties of methyl (2S,3S)-3-hydroxy-2-[(1S)-1-phenylethyl]octanoate?
methyl (2S,3S)-3-hydroxy-2-[(1S)-1-phenylethyl]octanoate has a molecular weight of 278.39 g/mol, XLogP of 3.52, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-3-hydroxy-2-[(1S)-1-phenylethyl]octanoate is sourced from PubChem (CID 15605723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).