ethyl (E,5S,6S,7R)-6-hydroxy-8-[(4-methoxyphenyl)methoxy]-5,7-dimethyloct-2-enoate

C20H30O5 — CID 15449658

IUPACethyl (E,5S,6S,7R)-6-hydroxy-8-[(4-methoxyphenyl)methoxy]-5,7-dimethyloct-2-enoate
SMILESCCOC(=O)/C=C/C[C@H](C)[C@H](O)[C@H](C)COCc1ccc(OC)cc1
InChIInChI=1S/C20H30O5/c1-5-25-19(21)8-6-7-15(2)20(22)16(3)13-24-14-17-9-11-18(23-4)12-10-17/h6,8-12,15-16,20,22H,5,7,13-14H2,1-4H3/b8-6+/t15-,16+,20-/m0/s1
InChIKeyMVTTUJMQEAZEEY-VXDHIFSYSA-N
MW350.46 g/mol
LogP3.35
Rot. Bonds11

About ethyl (E,5S,6S,7R)-6-hydroxy-8-[(4-methoxyphenyl)methoxy]-5,7-dimethyloct-2-enoate

ethyl (E,5S,6S,7R)-6-hydroxy-8-[(4-methoxyphenyl)methoxy]-5,7-dimethyloct-2-enoate (PubChem CID 15449658) has the molecular formula C20H30O5 and a molecular weight of 350.46 g/mol. Its IUPAC name is ethyl (E,5S,6S,7R)-6-hydroxy-8-[(4-methoxyphenyl)methoxy]-5,7-dimethyloct-2-enoate.

Molecular Properties

Compound Nameethyl (E,5S,6S,7R)-6-hydroxy-8-[(4-methoxyphenyl)methoxy]-5,7-dimethyloct-2-enoate
PubChem CID15449658
Molecular FormulaC20H30O5
Molecular Weight350.46 g/mol
Exact Mass350.21
IUPAC Nameethyl (E,5S,6S,7R)-6-hydroxy-8-[(4-methoxyphenyl)methoxy]-5,7-dimethyloct-2-enoate
SMILESCCOC(=O)/C=C/C[C@H](C)[C@H](O)[C@H](C)COCc1ccc(OC)cc1
InChIInChI=1S/C20H30O5/c1-5-25-19(21)8-6-7-15(2)20(22)16(3)13-24-14-17-9-11-18(23-4)12-10-17/h6,8-12,15-16,20,22H,5,7,13-14H2,1-4H3/b8-6+/t15-,16+,20-/m0/s1
InChIKeyMVTTUJMQEAZEEY-VXDHIFSYSA-N
XLogP3.35
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (E,5S,6S,7R)-6-hydroxy-8-[(4-methoxyphenyl)methoxy]-5,7-dimethyloct-2-enoate with MolForge

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Related Compounds

ethyl (E,5R)-5-hydroxy-7-[(4-methoxyphenyl)methoxy]-6,6-dimethylhept-2-enoate
CID 134944528
(2R,3R,4R)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-2,4-dimethylpentanal
CID 10491992
ethyl (E,4R,5R,6S)-5-hydroxy-4,6-dimethyl-7-phenylmethoxyhept-2-enoate
CID 10614616
ethyl (Z,4S)-4-[(4-methoxyphenyl)methoxy]pent-2-enoate
CID 53380978
ethyl (E,4S,5S,6S,7R,8R)-5,7-dihydroxy-4,6,8-trimethyl-9-phenylmethoxynon-2-enoate
CID 11132255
ethyl 5-(4-methoxyphenyl)pent-2-enoate
CID 66971568
[(2R,3R,4R,5R)-4-hydroxy-6-[(4-methoxyphenyl)methoxy]-3,5-dimethylhexan-2-yl] propanoate
CID 71726345
(2R,3S)-2-amino-4-[(4-methoxyphenyl)methoxy]-3-methylbutan-1-ol
CID 10857567
ethyl (Z,5R,7R,8R)-5-[tert-butyl(dimethyl)silyl]oxy-7,8-bis(methoxymethoxy)-9-[(4-methoxyphenyl)methoxy]non-2-enoate
CID 45101568
(2R,3S,4S)-3-hydroxy-N-methoxy-5-[(4-methoxyphenyl)methoxy]-N,2,4-trimethylpentanamide
CID 11141931
ethyl (2E,4E)-9-[(4-methoxyphenyl)methoxy]nona-2,4-dienoate
CID 72700869
ethyl (2R,3S,4S,5S,6S)-2,3-dihydroxy-5-[(4-methoxyphenyl)methoxy]-4,6-dimethyl-7-phenylmethoxyheptanoate
CID 10906647

Frequently Asked Questions

What is the IUPAC name of ethyl (E,5S,6S,7R)-6-hydroxy-8-[(4-methoxyphenyl)methoxy]-5,7-dimethyloct-2-enoate?
The IUPAC name of ethyl (E,5S,6S,7R)-6-hydroxy-8-[(4-methoxyphenyl)methoxy]-5,7-dimethyloct-2-enoate (CID 15449658) is ethyl (E,5S,6S,7R)-6-hydroxy-8-[(4-methoxyphenyl)methoxy]-5,7-dimethyloct-2-enoate.
What is the SMILES notation for ethyl (E,5S,6S,7R)-6-hydroxy-8-[(4-methoxyphenyl)methoxy]-5,7-dimethyloct-2-enoate?
The canonical SMILES for ethyl (E,5S,6S,7R)-6-hydroxy-8-[(4-methoxyphenyl)methoxy]-5,7-dimethyloct-2-enoate is CCOC(=O)/C=C/C[C@H](C)[C@H](O)[C@H](C)COCc1ccc(OC)cc1.
What is the InChIKey of ethyl (E,5S,6S,7R)-6-hydroxy-8-[(4-methoxyphenyl)methoxy]-5,7-dimethyloct-2-enoate?
The InChIKey is MVTTUJMQEAZEEY-VXDHIFSYSA-N. The full InChI is InChI=1S/C20H30O5/c1-5-25-19(21)8-6-7-15(2)20(22)16(3)13-24-14-17-9-11-18(23-4)12-10-17/h6,8-12,15-16,20,22H,5,7,13-14H2,1-4H3/b8-6+/t15-,16+,20-/m0/s1.
What are the key properties of ethyl (E,5S,6S,7R)-6-hydroxy-8-[(4-methoxyphenyl)methoxy]-5,7-dimethyloct-2-enoate?
ethyl (E,5S,6S,7R)-6-hydroxy-8-[(4-methoxyphenyl)methoxy]-5,7-dimethyloct-2-enoate has a molecular weight of 350.46 g/mol, XLogP of 3.35, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,5S,6S,7R)-6-hydroxy-8-[(4-methoxyphenyl)methoxy]-5,7-dimethyloct-2-enoate is sourced from PubChem (CID 15449658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).