methyl (E,5S,6R,7S)-6-hydroxy-5,7-dimethyl-8-phenylmethoxyoct-3-enoate

C18H26O4 — CID 11278189

IUPACmethyl (E,5S,6R,7S)-6-hydroxy-5,7-dimethyl-8-phenylmethoxyoct-3-enoate
SMILESCOC(=O)C/C=C/[C@H](C)[C@@H](O)[C@@H](C)COCc1ccccc1
InChIInChI=1S/C18H26O4/c1-14(8-7-11-17(19)21-3)18(20)15(2)12-22-13-16-9-5-4-6-10-16/h4-10,14-15,18,20H,11-13H2,1-3H3/b8-7+/t14-,15-,18+/m0/s1
InChIKeyKFDTTWIUIJEYOX-VPARFWPLSA-N
MW306.40 g/mol
LogP2.96
Rot. Bonds9

About methyl (E,5S,6R,7S)-6-hydroxy-5,7-dimethyl-8-phenylmethoxyoct-3-enoate

methyl (E,5S,6R,7S)-6-hydroxy-5,7-dimethyl-8-phenylmethoxyoct-3-enoate (PubChem CID 11278189) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is methyl (E,5S,6R,7S)-6-hydroxy-5,7-dimethyl-8-phenylmethoxyoct-3-enoate.

Molecular Properties

Compound Namemethyl (E,5S,6R,7S)-6-hydroxy-5,7-dimethyl-8-phenylmethoxyoct-3-enoate
PubChem CID11278189
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Namemethyl (E,5S,6R,7S)-6-hydroxy-5,7-dimethyl-8-phenylmethoxyoct-3-enoate
SMILESCOC(=O)C/C=C/[C@H](C)[C@@H](O)[C@@H](C)COCc1ccccc1
InChIInChI=1S/C18H26O4/c1-14(8-7-11-17(19)21-3)18(20)15(2)12-22-13-16-9-5-4-6-10-16/h4-10,14-15,18,20H,11-13H2,1-3H3/b8-7+/t14-,15-,18+/m0/s1
InChIKeyKFDTTWIUIJEYOX-VPARFWPLSA-N
XLogP2.96
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (E,5S,6R,7S)-6-hydroxy-5,7-dimethyl-8-phenylmethoxyoct-3-enoate with MolForge

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Related Compounds

methyl (E,5S,6R)-6-methoxy-5-methyl-7-phenylmethoxyhept-3-enoate
CID 15701071
methyl (E,5S,6R,7S)-4-ethyl-6-hydroxy-5,7-dimethyl-8-phenylmethoxyoct-3-enoate
CID 102063928
methyl (E,5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-7-phenylmethoxyhept-3-enoate
CID 134881146
methyl (E,4S,5S,6S)-4,5-dihydroxy-6-methyl-7-phenylmethoxyhept-2-enoate
CID 72723656
ethyl (E,4R,5R,6S)-5-hydroxy-4,6-dimethyl-7-phenylmethoxyhept-2-enoate
CID 10614616
(2S,3R,4S)-3-hydroxy-2,4-dimethyl-5-phenylmethoxypentanoic acid
CID 102572209
(3-hydroxy-4-methyl-1-phenylmethoxyhex-5-en-2-yl)carbamic acid
CID 67134578
methyl (2S)-2-[(1S,2S)-1-hydroxy-2-methyl-3-phenylmethoxypropyl]pent-4-enoate
CID 11323799
methyl (E,5S,6S,7S)-6-(methoxycarbonylamino)-5-methyl-7-phenylmethoxyoct-3-enoate
CID 101078147
methyl (3R,4S,6S)-3,4,6-trimethyl-7-phenylmethoxyheptanoate
CID 11415120
tert-butyl N-[(2R,3R,4R)-3-hydroxy-4-methyl-5-phenylmethoxypentan-2-yl]carbamate
CID 10947274
ethyl (E,4S,5S,6R)-5-hydroxy-2,4,6-trimethyl-7-phenylmethoxyhept-2-enoate
CID 11099256

Frequently Asked Questions

What is the IUPAC name of methyl (E,5S,6R,7S)-6-hydroxy-5,7-dimethyl-8-phenylmethoxyoct-3-enoate?
The IUPAC name of methyl (E,5S,6R,7S)-6-hydroxy-5,7-dimethyl-8-phenylmethoxyoct-3-enoate (CID 11278189) is methyl (E,5S,6R,7S)-6-hydroxy-5,7-dimethyl-8-phenylmethoxyoct-3-enoate.
What is the SMILES notation for methyl (E,5S,6R,7S)-6-hydroxy-5,7-dimethyl-8-phenylmethoxyoct-3-enoate?
The canonical SMILES for methyl (E,5S,6R,7S)-6-hydroxy-5,7-dimethyl-8-phenylmethoxyoct-3-enoate is COC(=O)C/C=C/[C@H](C)[C@@H](O)[C@@H](C)COCc1ccccc1.
What is the InChIKey of methyl (E,5S,6R,7S)-6-hydroxy-5,7-dimethyl-8-phenylmethoxyoct-3-enoate?
The InChIKey is KFDTTWIUIJEYOX-VPARFWPLSA-N. The full InChI is InChI=1S/C18H26O4/c1-14(8-7-11-17(19)21-3)18(20)15(2)12-22-13-16-9-5-4-6-10-16/h4-10,14-15,18,20H,11-13H2,1-3H3/b8-7+/t14-,15-,18+/m0/s1.
What are the key properties of methyl (E,5S,6R,7S)-6-hydroxy-5,7-dimethyl-8-phenylmethoxyoct-3-enoate?
methyl (E,5S,6R,7S)-6-hydroxy-5,7-dimethyl-8-phenylmethoxyoct-3-enoate has a molecular weight of 306.40 g/mol, XLogP of 2.96, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,5S,6R,7S)-6-hydroxy-5,7-dimethyl-8-phenylmethoxyoct-3-enoate is sourced from PubChem (CID 11278189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).