methyl (E,4S,5S,6S)-4,5-dihydroxy-6-methyl-7-phenylmethoxyhept-2-enoate

C16H22O5 — CID 72723656

IUPACmethyl (E,4S,5S,6S)-4,5-dihydroxy-6-methyl-7-phenylmethoxyhept-2-enoate
SMILESCOC(=O)/C=C/[C@H](O)[C@@H](O)[C@@H](C)COCc1ccccc1
InChIInChI=1S/C16H22O5/c1-12(10-21-11-13-6-4-3-5-7-13)16(19)14(17)8-9-15(18)20-2/h3-9,12,14,16-17,19H,10-11H2,1-2H3/b9-8+/t12-,14-,16-/m0/s1
InChIKeyKOTVVKQYYYKFBS-AKHNQNMBSA-N
MW294.35 g/mol
LogP1.29
Rot. Bonds8

About methyl (E,4S,5S,6S)-4,5-dihydroxy-6-methyl-7-phenylmethoxyhept-2-enoate

methyl (E,4S,5S,6S)-4,5-dihydroxy-6-methyl-7-phenylmethoxyhept-2-enoate (PubChem CID 72723656) has the molecular formula C16H22O5 and a molecular weight of 294.35 g/mol. Its IUPAC name is methyl (E,4S,5S,6S)-4,5-dihydroxy-6-methyl-7-phenylmethoxyhept-2-enoate.

Molecular Properties

Compound Namemethyl (E,4S,5S,6S)-4,5-dihydroxy-6-methyl-7-phenylmethoxyhept-2-enoate
PubChem CID72723656
Molecular FormulaC16H22O5
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Namemethyl (E,4S,5S,6S)-4,5-dihydroxy-6-methyl-7-phenylmethoxyhept-2-enoate
SMILESCOC(=O)/C=C/[C@H](O)[C@@H](O)[C@@H](C)COCc1ccccc1
InChIInChI=1S/C16H22O5/c1-12(10-21-11-13-6-4-3-5-7-13)16(19)14(17)8-9-15(18)20-2/h3-9,12,14,16-17,19H,10-11H2,1-2H3/b9-8+/t12-,14-,16-/m0/s1
InChIKeyKOTVVKQYYYKFBS-AKHNQNMBSA-N
XLogP1.29
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 51.29
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 (E,4S,5R,6R)-4,6-dihydroxy-5,7-bis(phenylmethoxy)hept-2-enoate
CID 11417789
methyl (E,4R,5S)-4-hydroxy-5-phenylmethoxyhex-2-enoate
CID 102198306
ethyl (E,4R,5R,6S)-5-hydroxy-4,6-dimethyl-7-phenylmethoxyhept-2-enoate
CID 10614616
methyl (E,5S,6R,7S)-6-hydroxy-5,7-dimethyl-8-phenylmethoxyoct-3-enoate
CID 11278189
methyl (E,4S,5R,6S)-4,6-dimethyl-7-phenylmethoxy-5-triethylsilyloxyhept-2-enoate
CID 71733874
ethyl (E,4S,5S,6S,7R,8R)-5,7-dihydroxy-4,6,8-trimethyl-9-phenylmethoxynon-2-enoate
CID 11132255
methyl (Z,4R)-4-phenylmethoxypent-2-enoate
CID 10082195
(2S,3R,4S)-3-hydroxy-2,4-dimethyl-5-phenylmethoxypentanoic acid
CID 102572209
methyl (E,4S,5S)-4-hydroxy-6-phenylmethoxy-5-[(2,4,6-trimethylphenyl)sulfonylamino]hex-2-enoate
CID 10837149
(3Z,6E,10R)-2,4,6,8,10-pentamethyl-11-phenylmethoxyundeca-3,6-diene-1,9-diol
CID 135008412
2,3-dimethyl-4-phenylmethoxybutanoic acid
CID 85340536
methyl (2S)-2-[(1S,2S)-1-hydroxy-2-methyl-3-phenylmethoxypropyl]pent-4-enoate
CID 11323799

Frequently Asked Questions

What is the IUPAC name of methyl (E,4S,5S,6S)-4,5-dihydroxy-6-methyl-7-phenylmethoxyhept-2-enoate?
The IUPAC name of methyl (E,4S,5S,6S)-4,5-dihydroxy-6-methyl-7-phenylmethoxyhept-2-enoate (CID 72723656) is methyl (E,4S,5S,6S)-4,5-dihydroxy-6-methyl-7-phenylmethoxyhept-2-enoate.
What is the SMILES notation for methyl (E,4S,5S,6S)-4,5-dihydroxy-6-methyl-7-phenylmethoxyhept-2-enoate?
The canonical SMILES for methyl (E,4S,5S,6S)-4,5-dihydroxy-6-methyl-7-phenylmethoxyhept-2-enoate is COC(=O)/C=C/[C@H](O)[C@@H](O)[C@@H](C)COCc1ccccc1.
What is the InChIKey of methyl (E,4S,5S,6S)-4,5-dihydroxy-6-methyl-7-phenylmethoxyhept-2-enoate?
The InChIKey is KOTVVKQYYYKFBS-AKHNQNMBSA-N. The full InChI is InChI=1S/C16H22O5/c1-12(10-21-11-13-6-4-3-5-7-13)16(19)14(17)8-9-15(18)20-2/h3-9,12,14,16-17,19H,10-11H2,1-2H3/b9-8+/t12-,14-,16-/m0/s1.
What are the key properties of methyl (E,4S,5S,6S)-4,5-dihydroxy-6-methyl-7-phenylmethoxyhept-2-enoate?
methyl (E,4S,5S,6S)-4,5-dihydroxy-6-methyl-7-phenylmethoxyhept-2-enoate has a molecular weight of 294.35 g/mol, XLogP of 1.29, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,4S,5S,6S)-4,5-dihydroxy-6-methyl-7-phenylmethoxyhept-2-enoate is sourced from PubChem (CID 72723656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).