methyl (2R)-2-hydroxy-2-[(1S)-1-hydroxy-3-phenylpropyl]pent-4-enoate

C15H20O4 — CID 101412852

IUPACmethyl (2R)-2-hydroxy-2-[(1S)-1-hydroxy-3-phenylpropyl]pent-4-enoate
SMILESC=CC[C@](O)(C(=O)OC)[C@@H](O)CCc1ccccc1
InChIInChI=1S/C15H20O4/c1-3-11-15(18,14(17)19-2)13(16)10-9-12-7-5-4-6-8-12/h3-8,13,16,18H,1,9-11H2,2H3/t13-,15+/m0/s1
InChIKeyPKBVBRLZKRWVEA-DZGCQCFKSA-N
MW264.32 g/mol
LogP1.46
Rot. Bonds7

About methyl (2R)-2-hydroxy-2-[(1S)-1-hydroxy-3-phenylpropyl]pent-4-enoate

methyl (2R)-2-hydroxy-2-[(1S)-1-hydroxy-3-phenylpropyl]pent-4-enoate (PubChem CID 101412852) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is methyl (2R)-2-hydroxy-2-[(1S)-1-hydroxy-3-phenylpropyl]pent-4-enoate.

Molecular Properties

Compound Namemethyl (2R)-2-hydroxy-2-[(1S)-1-hydroxy-3-phenylpropyl]pent-4-enoate
PubChem CID101412852
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Namemethyl (2R)-2-hydroxy-2-[(1S)-1-hydroxy-3-phenylpropyl]pent-4-enoate
SMILESC=CC[C@](O)(C(=O)OC)[C@@H](O)CCc1ccccc1
InChIInChI=1S/C15H20O4/c1-3-11-15(18,14(17)19-2)13(16)10-9-12-7-5-4-6-8-12/h3-8,13,16,18H,1,9-11H2,2H3/t13-,15+/m0/s1
InChIKeyPKBVBRLZKRWVEA-DZGCQCFKSA-N
XLogP1.46
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (3S)-2,2-dichloro-3-hydroxy-5-phenylpentanoate
CID 12034293
dimethyl 2-methyl-2-(5-phenylpent-1-en-3-yl)propanedioate
CID 23661395
methyl (2R)-2-hydroxy-2-[(1S)-1-hydroxy-2-methylpropyl]pent-4-enoate
CID 101412857
methyl 2-benzyl-2-cyanopent-4-enoate
CID 122226201
methyl (2R)-2-hydroxy-4-phenylbutanoate
CID 10878023
ethyl (E,4S,5S)-4,5-dihydroxy-4-methyl-7-phenylhept-2-enoate
CID 11334934
dimethyl 2-methyl-2-(1-oxo-5-phenylpentan-3-yl)propanedioate
CID 15889730
(3R)-4,4-difluoro-1-phenylhex-5-en-3-ol
CID 102308052
(3S)-4,4-difluoro-1-phenylhex-5-en-3-ol
CID 102308053
(3R)-4,4-dimethyl-1-phenylpentan-3-ol
CID 53244616
methyl 2-[[(2R)-2-butan-2-yl-2-methylpent-4-enoyl]amino]-4-phenylbutanoate
CID 58608207
methyl (3S)-3-hydroxy-5-phenylpentanoate
CID 11745842

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-hydroxy-2-[(1S)-1-hydroxy-3-phenylpropyl]pent-4-enoate?
The IUPAC name of methyl (2R)-2-hydroxy-2-[(1S)-1-hydroxy-3-phenylpropyl]pent-4-enoate (CID 101412852) is methyl (2R)-2-hydroxy-2-[(1S)-1-hydroxy-3-phenylpropyl]pent-4-enoate.
What is the SMILES notation for methyl (2R)-2-hydroxy-2-[(1S)-1-hydroxy-3-phenylpropyl]pent-4-enoate?
The canonical SMILES for methyl (2R)-2-hydroxy-2-[(1S)-1-hydroxy-3-phenylpropyl]pent-4-enoate is C=CC[C@](O)(C(=O)OC)[C@@H](O)CCc1ccccc1.
What is the InChIKey of methyl (2R)-2-hydroxy-2-[(1S)-1-hydroxy-3-phenylpropyl]pent-4-enoate?
The InChIKey is PKBVBRLZKRWVEA-DZGCQCFKSA-N. The full InChI is InChI=1S/C15H20O4/c1-3-11-15(18,14(17)19-2)13(16)10-9-12-7-5-4-6-8-12/h3-8,13,16,18H,1,9-11H2,2H3/t13-,15+/m0/s1.
What are the key properties of methyl (2R)-2-hydroxy-2-[(1S)-1-hydroxy-3-phenylpropyl]pent-4-enoate?
methyl (2R)-2-hydroxy-2-[(1S)-1-hydroxy-3-phenylpropyl]pent-4-enoate has a molecular weight of 264.32 g/mol, XLogP of 1.46, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-hydroxy-2-[(1S)-1-hydroxy-3-phenylpropyl]pent-4-enoate is sourced from PubChem (CID 101412852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).