ethyl (E,4S,5S,6S,7R,8R)-5,7-dihydroxy-4,6,8-trimethyl-9-phenylmethoxynon-2-enoate

C21H32O5 — CID 11132255

IUPACethyl (E,4S,5S,6S,7R,8R)-5,7-dihydroxy-4,6,8-trimethyl-9-phenylmethoxynon-2-enoate
SMILESCCOC(=O)/C=C/[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)COCc1ccccc1
InChIInChI=1S/C21H32O5/c1-5-26-19(22)12-11-15(2)20(23)17(4)21(24)16(3)13-25-14-18-9-7-6-8-10-18/h6-12,15-17,20-21,23-24H,5,13-14H2,1-4H3/b12-11+/t15-,16+,17-,20-,21+/m0/s1
InChIKeyKPDRYIZAUKERRD-NEULOOAJSA-N
MW364.48 g/mol
LogP2.95
Rot. Bonds11

About ethyl (E,4S,5S,6S,7R,8R)-5,7-dihydroxy-4,6,8-trimethyl-9-phenylmethoxynon-2-enoate

ethyl (E,4S,5S,6S,7R,8R)-5,7-dihydroxy-4,6,8-trimethyl-9-phenylmethoxynon-2-enoate (PubChem CID 11132255) has the molecular formula C21H32O5 and a molecular weight of 364.48 g/mol. Its IUPAC name is ethyl (E,4S,5S,6S,7R,8R)-5,7-dihydroxy-4,6,8-trimethyl-9-phenylmethoxynon-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S,5S,6S,7R,8R)-5,7-dihydroxy-4,6,8-trimethyl-9-phenylmethoxynon-2-enoate
PubChem CID11132255
Molecular FormulaC21H32O5
Molecular Weight364.48 g/mol
Exact Mass364.22
IUPAC Nameethyl (E,4S,5S,6S,7R,8R)-5,7-dihydroxy-4,6,8-trimethyl-9-phenylmethoxynon-2-enoate
SMILESCCOC(=O)/C=C/[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)COCc1ccccc1
InChIInChI=1S/C21H32O5/c1-5-26-19(22)12-11-15(2)20(23)17(4)21(24)16(3)13-25-14-18-9-7-6-8-10-18/h6-12,15-17,20-21,23-24H,5,13-14H2,1-4H3/b12-11+/t15-,16+,17-,20-,21+/m0/s1
InChIKeyKPDRYIZAUKERRD-NEULOOAJSA-N
XLogP2.95
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.48
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (E,4S,5S,6S,7R,8R)-5,7-dihydroxy-4,6,8-trimethyl-9-phenylmethoxynon-2-enoate with MolForge

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Related Compounds

ethyl (E,4R,5R,6S)-5-hydroxy-4,6-dimethyl-7-phenylmethoxyhept-2-enoate
CID 10614616
ethyl (Z,4R)-4-methyl-5-phenylmethoxypent-2-enoate
CID 11253675
ethyl (4S,5S,6R,7R,8S,9R,10R,11R,12R)-5,7,9,11-tetrahydroxy-2,4,6,8,10,12-hexamethyl-13-phenylmethoxytridec-2-enoate
CID 57360752
ethyl (E)-3-[(2S,3S)-3-[(2R,3S,4S,5S,6S,7S)-2,4,6-trihydroxy-3,5,7-trimethyl-8-phenylmethoxyoctyl]oxiran-2-yl]prop-2-enoate
CID 11797811
ethyl (E,4S,5R)-5-hydroxy-4-methyl-7-phenylmethoxyhept-2-enoate
CID 101420262
methyl (E,4S,5S,6S)-4,5-dihydroxy-6-methyl-7-phenylmethoxyhept-2-enoate
CID 72723656
ethyl (E,4S,5S,6R)-5-hydroxy-2,4,6-trimethyl-7-phenylmethoxyhept-2-enoate
CID 11099256
ethyl (E,4S)-4-methyl-6-(phenylmethoxymethoxy)hex-2-enoate
CID 10957295
(2R,3R,4S,5S,6R,7R,8R,9R,10S,11S,12R,13R)-2,4,6,8,10,12-hexamethyl-1-phenylmethoxypentadecane-3,5,7,9,11,13-hexol
CID 102331265
(2S,3R,4S)-3-hydroxy-2,4-dimethyl-5-phenylmethoxypentanoic acid
CID 102572209
methyl (E,5S,6R,7S)-6-hydroxy-5,7-dimethyl-8-phenylmethoxyoct-3-enoate
CID 11278189
ethyl (E,5S,6S,7R)-6-hydroxy-8-[(4-methoxyphenyl)methoxy]-5,7-dimethyloct-2-enoate
CID 15449658

Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S,5S,6S,7R,8R)-5,7-dihydroxy-4,6,8-trimethyl-9-phenylmethoxynon-2-enoate?
The IUPAC name of ethyl (E,4S,5S,6S,7R,8R)-5,7-dihydroxy-4,6,8-trimethyl-9-phenylmethoxynon-2-enoate (CID 11132255) is ethyl (E,4S,5S,6S,7R,8R)-5,7-dihydroxy-4,6,8-trimethyl-9-phenylmethoxynon-2-enoate.
What is the SMILES notation for ethyl (E,4S,5S,6S,7R,8R)-5,7-dihydroxy-4,6,8-trimethyl-9-phenylmethoxynon-2-enoate?
The canonical SMILES for ethyl (E,4S,5S,6S,7R,8R)-5,7-dihydroxy-4,6,8-trimethyl-9-phenylmethoxynon-2-enoate is CCOC(=O)/C=C/[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)COCc1ccccc1.
What is the InChIKey of ethyl (E,4S,5S,6S,7R,8R)-5,7-dihydroxy-4,6,8-trimethyl-9-phenylmethoxynon-2-enoate?
The InChIKey is KPDRYIZAUKERRD-NEULOOAJSA-N. The full InChI is InChI=1S/C21H32O5/c1-5-26-19(22)12-11-15(2)20(23)17(4)21(24)16(3)13-25-14-18-9-7-6-8-10-18/h6-12,15-17,20-21,23-24H,5,13-14H2,1-4H3/b12-11+/t15-,16+,17-,20-,21+/m0/s1.
What are the key properties of ethyl (E,4S,5S,6S,7R,8R)-5,7-dihydroxy-4,6,8-trimethyl-9-phenylmethoxynon-2-enoate?
ethyl (E,4S,5S,6S,7R,8R)-5,7-dihydroxy-4,6,8-trimethyl-9-phenylmethoxynon-2-enoate has a molecular weight of 364.48 g/mol, XLogP of 2.95, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S,5S,6S,7R,8R)-5,7-dihydroxy-4,6,8-trimethyl-9-phenylmethoxynon-2-enoate is sourced from PubChem (CID 11132255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).