methyl (Z,4R,5R,7R)-7,8-dihydroxy-4-methyl-5-phenylmethoxyoct-2-enoate

C17H24O5 — CID 10913862

IUPACmethyl (Z,4R,5R,7R)-7,8-dihydroxy-4-methyl-5-phenylmethoxyoct-2-enoate
SMILESCOC(=O)/C=C\[C@@H](C)[C@@H](C[C@@H](O)CO)OCc1ccccc1
InChIInChI=1S/C17H24O5/c1-13(8-9-17(20)21-2)16(10-15(19)11-18)22-12-14-6-4-3-5-7-14/h3-9,13,15-16,18-19H,10-12H2,1-2H3/b9-8-/t13-,15-,16-/m1/s1
InChIKeyHCCCJXJSQDHLAU-CNGXOOJCSA-N
MW308.37 g/mol
LogP1.68
Rot. Bonds9

About methyl (Z,4R,5R,7R)-7,8-dihydroxy-4-methyl-5-phenylmethoxyoct-2-enoate

methyl (Z,4R,5R,7R)-7,8-dihydroxy-4-methyl-5-phenylmethoxyoct-2-enoate (PubChem CID 10913862) has the molecular formula C17H24O5 and a molecular weight of 308.37 g/mol. Its IUPAC name is methyl (Z,4R,5R,7R)-7,8-dihydroxy-4-methyl-5-phenylmethoxyoct-2-enoate.

Molecular Properties

Compound Namemethyl (Z,4R,5R,7R)-7,8-dihydroxy-4-methyl-5-phenylmethoxyoct-2-enoate
PubChem CID10913862
Molecular FormulaC17H24O5
Molecular Weight308.37 g/mol
Exact Mass308.16
IUPAC Namemethyl (Z,4R,5R,7R)-7,8-dihydroxy-4-methyl-5-phenylmethoxyoct-2-enoate
SMILESCOC(=O)/C=C\[C@@H](C)[C@@H](C[C@@H](O)CO)OCc1ccccc1
InChIInChI=1S/C17H24O5/c1-13(8-9-17(20)21-2)16(10-15(19)11-18)22-12-14-6-4-3-5-7-14/h3-9,13,15-16,18-19H,10-12H2,1-2H3/b9-8-/t13-,15-,16-/m1/s1
InChIKeyHCCCJXJSQDHLAU-CNGXOOJCSA-N
XLogP1.68
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (Z,4R)-4-phenylmethoxypent-2-enoate
CID 10082195
methyl (E,4R,5S)-4-hydroxy-5-phenylmethoxyhex-2-enoate
CID 102198306
methyl (E,4R)-8-hydroxy-4-phenylmethoxyoct-2-enoate
CID 11832740
1-phenylmethoxyethanol;propane-1,2,3-triol
CID 157415371
methyl (E,4S,5R,6R)-4,6-dihydroxy-5,7-bis(phenylmethoxy)hept-2-enoate
CID 11417789
methyl (E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxyhex-2-enoate
CID 25128686
methyl (E,4S,5S,6S)-4,5-dihydroxy-6-methyl-7-phenylmethoxyhept-2-enoate
CID 72723656
(2R,3R)-2-phenylmethoxybutane-1,3-diol
CID 130609358
methyl (E,4S,5R)-4-methyl-7-phenylmethoxy-5-triethylsilyloxyhept-2-enoate
CID 71733589
methyl (2S)-3-hydroxy-2-phenylmethoxypropanoate
CID 12965597
methyl (E)-5-hydroxy-4-phenylpent-2-enoate
CID 11041917
methyl (E,4S,5R)-5-methoxy-4-methyl-5-phenylpent-2-enoate
CID 134943373

Frequently Asked Questions

What is the IUPAC name of methyl (Z,4R,5R,7R)-7,8-dihydroxy-4-methyl-5-phenylmethoxyoct-2-enoate?
The IUPAC name of methyl (Z,4R,5R,7R)-7,8-dihydroxy-4-methyl-5-phenylmethoxyoct-2-enoate (CID 10913862) is methyl (Z,4R,5R,7R)-7,8-dihydroxy-4-methyl-5-phenylmethoxyoct-2-enoate.
What is the SMILES notation for methyl (Z,4R,5R,7R)-7,8-dihydroxy-4-methyl-5-phenylmethoxyoct-2-enoate?
The canonical SMILES for methyl (Z,4R,5R,7R)-7,8-dihydroxy-4-methyl-5-phenylmethoxyoct-2-enoate is COC(=O)/C=C\[C@@H](C)[C@@H](C[C@@H](O)CO)OCc1ccccc1.
What is the InChIKey of methyl (Z,4R,5R,7R)-7,8-dihydroxy-4-methyl-5-phenylmethoxyoct-2-enoate?
The InChIKey is HCCCJXJSQDHLAU-CNGXOOJCSA-N. The full InChI is InChI=1S/C17H24O5/c1-13(8-9-17(20)21-2)16(10-15(19)11-18)22-12-14-6-4-3-5-7-14/h3-9,13,15-16,18-19H,10-12H2,1-2H3/b9-8-/t13-,15-,16-/m1/s1.
What are the key properties of methyl (Z,4R,5R,7R)-7,8-dihydroxy-4-methyl-5-phenylmethoxyoct-2-enoate?
methyl (Z,4R,5R,7R)-7,8-dihydroxy-4-methyl-5-phenylmethoxyoct-2-enoate has a molecular weight of 308.37 g/mol, XLogP of 1.68, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z,4R,5R,7R)-7,8-dihydroxy-4-methyl-5-phenylmethoxyoct-2-enoate is sourced from PubChem (CID 10913862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).