ethyl (E,4R,5R,6S)-5-hydroxy-4,6-dimethyl-7-phenylmethoxyhept-2-enoate

C18H26O4 — CID 10614616

IUPACethyl (E,4R,5R,6S)-5-hydroxy-4,6-dimethyl-7-phenylmethoxyhept-2-enoate
SMILESCCOC(=O)/C=C/[C@@H](C)[C@@H](O)[C@@H](C)COCc1ccccc1
InChIInChI=1S/C18H26O4/c1-4-22-17(19)11-10-14(2)18(20)15(3)12-21-13-16-8-6-5-7-9-16/h5-11,14-15,18,20H,4,12-13H2,1-3H3/b11-10+/t14-,15+,18-/m1/s1
InChIKeyDJPWCPGIRUAEOF-IMDBJGCBSA-N
MW306.40 g/mol
LogP2.96
Rot. Bonds9

About ethyl (E,4R,5R,6S)-5-hydroxy-4,6-dimethyl-7-phenylmethoxyhept-2-enoate

ethyl (E,4R,5R,6S)-5-hydroxy-4,6-dimethyl-7-phenylmethoxyhept-2-enoate (PubChem CID 10614616) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is ethyl (E,4R,5R,6S)-5-hydroxy-4,6-dimethyl-7-phenylmethoxyhept-2-enoate.

Molecular Properties

Compound Nameethyl (E,4R,5R,6S)-5-hydroxy-4,6-dimethyl-7-phenylmethoxyhept-2-enoate
PubChem CID10614616
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Nameethyl (E,4R,5R,6S)-5-hydroxy-4,6-dimethyl-7-phenylmethoxyhept-2-enoate
SMILESCCOC(=O)/C=C/[C@@H](C)[C@@H](O)[C@@H](C)COCc1ccccc1
InChIInChI=1S/C18H26O4/c1-4-22-17(19)11-10-14(2)18(20)15(3)12-21-13-16-8-6-5-7-9-16/h5-11,14-15,18,20H,4,12-13H2,1-3H3/b11-10+/t14-,15+,18-/m1/s1
InChIKeyDJPWCPGIRUAEOF-IMDBJGCBSA-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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E,4S,5S,6S,7R,8R)-5,7-dihydroxy-4,6,8-trimethyl-9-phenylmethoxynon-2-enoate
CID 11132255
ethyl (Z,4R)-4-methyl-5-phenylmethoxypent-2-enoate
CID 11253675
ethyl (E,4S,5R)-5-hydroxy-4-methyl-7-phenylmethoxyhept-2-enoate
CID 101420262
ethyl (E,4S,5S,6R)-5-hydroxy-2,4,6-trimethyl-7-phenylmethoxyhept-2-enoate
CID 11099256
methyl (E,4S,5S,6S)-4,5-dihydroxy-6-methyl-7-phenylmethoxyhept-2-enoate
CID 72723656
ethyl (E,4S)-4-methyl-6-(phenylmethoxymethoxy)hex-2-enoate
CID 10957295
methyl (E,5S,6R,7S)-6-hydroxy-5,7-dimethyl-8-phenylmethoxyoct-3-enoate
CID 11278189
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
(2S,3R,4S)-3-hydroxy-2,4-dimethyl-5-phenylmethoxypentanoic acid
CID 102572209
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,5S,6S,7R)-6-hydroxy-8-[(4-methoxyphenyl)methoxy]-5,7-dimethyloct-2-enoate
CID 15449658
ethyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylmethoxypent-2-enoate
CID 134864361

Frequently Asked Questions

What is the IUPAC name of ethyl (E,4R,5R,6S)-5-hydroxy-4,6-dimethyl-7-phenylmethoxyhept-2-enoate?
The IUPAC name of ethyl (E,4R,5R,6S)-5-hydroxy-4,6-dimethyl-7-phenylmethoxyhept-2-enoate (CID 10614616) is ethyl (E,4R,5R,6S)-5-hydroxy-4,6-dimethyl-7-phenylmethoxyhept-2-enoate.
What is the SMILES notation for ethyl (E,4R,5R,6S)-5-hydroxy-4,6-dimethyl-7-phenylmethoxyhept-2-enoate?
The canonical SMILES for ethyl (E,4R,5R,6S)-5-hydroxy-4,6-dimethyl-7-phenylmethoxyhept-2-enoate is CCOC(=O)/C=C/[C@@H](C)[C@@H](O)[C@@H](C)COCc1ccccc1.
What is the InChIKey of ethyl (E,4R,5R,6S)-5-hydroxy-4,6-dimethyl-7-phenylmethoxyhept-2-enoate?
The InChIKey is DJPWCPGIRUAEOF-IMDBJGCBSA-N. The full InChI is InChI=1S/C18H26O4/c1-4-22-17(19)11-10-14(2)18(20)15(3)12-21-13-16-8-6-5-7-9-16/h5-11,14-15,18,20H,4,12-13H2,1-3H3/b11-10+/t14-,15+,18-/m1/s1.
What are the key properties of ethyl (E,4R,5R,6S)-5-hydroxy-4,6-dimethyl-7-phenylmethoxyhept-2-enoate?
ethyl (E,4R,5R,6S)-5-hydroxy-4,6-dimethyl-7-phenylmethoxyhept-2-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 ethyl (E,4R,5R,6S)-5-hydroxy-4,6-dimethyl-7-phenylmethoxyhept-2-enoate is sourced from PubChem (CID 10614616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).