methyl (E,5S)-7-[2-[(E,3S,4R)-3,4-dihydroxynon-1-enyl]phenyl]-5-hydroxyhept-6-enoate

C23H34O5 — CID 155596130

IUPACmethyl (E,5S)-7-[2-[(E,3S,4R)-3,4-dihydroxynon-1-enyl]phenyl]-5-hydroxyhept-6-enoate
SMILESCCCCC[C@@H](O)[C@@H](O)/C=C/c1ccccc1/C=C/[C@@H](O)CCCC(=O)OC
InChIInChI=1S/C23H34O5/c1-3-4-5-12-21(25)22(26)17-15-19-10-7-6-9-18(19)14-16-20(24)11-8-13-23(27)28-2/h6-7,9-10,14-17,20-22,24-26H,3-5,8,11-13H2,1-2H3/b16-14+,17-15+/t20-,21+,22-/m0/s1
InChIKeyKTATYORPMBCCBA-WIYRKDKZSA-N
MW390.52 g/mol
LogP3.72
Rot. Bonds13

About methyl (E,5S)-7-[2-[(E,3S,4R)-3,4-dihydroxynon-1-enyl]phenyl]-5-hydroxyhept-6-enoate

methyl (E,5S)-7-[2-[(E,3S,4R)-3,4-dihydroxynon-1-enyl]phenyl]-5-hydroxyhept-6-enoate (PubChem CID 155596130) has the molecular formula C23H34O5 and a molecular weight of 390.52 g/mol. Its IUPAC name is methyl (E,5S)-7-[2-[(E,3S,4R)-3,4-dihydroxynon-1-enyl]phenyl]-5-hydroxyhept-6-enoate.

Molecular Properties

Compound Namemethyl (E,5S)-7-[2-[(E,3S,4R)-3,4-dihydroxynon-1-enyl]phenyl]-5-hydroxyhept-6-enoate
PubChem CID155596130
Molecular FormulaC23H34O5
Molecular Weight390.52 g/mol
Exact Mass390.24
IUPAC Namemethyl (E,5S)-7-[2-[(E,3S,4R)-3,4-dihydroxynon-1-enyl]phenyl]-5-hydroxyhept-6-enoate
SMILESCCCCC[C@@H](O)[C@@H](O)/C=C/c1ccccc1/C=C/[C@@H](O)CCCC(=O)OC
InChIInChI=1S/C23H34O5/c1-3-4-5-12-21(25)22(26)17-15-19-10-7-6-9-18(19)14-16-20(24)11-8-13-23(27)28-2/h6-7,9-10,14-17,20-22,24-26H,3-5,8,11-13H2,1-2H3/b16-14+,17-15+/t20-,21+,22-/m0/s1
InChIKeyKTATYORPMBCCBA-WIYRKDKZSA-N
XLogP3.72
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.52
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E,5S)-7-[2-[(E,3S,4R)-3,4-dihydroxynon-1-enyl]phenyl]-5-hydroxyhept-6-enoate?
The IUPAC name of methyl (E,5S)-7-[2-[(E,3S,4R)-3,4-dihydroxynon-1-enyl]phenyl]-5-hydroxyhept-6-enoate (CID 155596130) is methyl (E,5S)-7-[2-[(E,3S,4R)-3,4-dihydroxynon-1-enyl]phenyl]-5-hydroxyhept-6-enoate.
What is the SMILES notation for methyl (E,5S)-7-[2-[(E,3S,4R)-3,4-dihydroxynon-1-enyl]phenyl]-5-hydroxyhept-6-enoate?
The canonical SMILES for methyl (E,5S)-7-[2-[(E,3S,4R)-3,4-dihydroxynon-1-enyl]phenyl]-5-hydroxyhept-6-enoate is CCCCC[C@@H](O)[C@@H](O)/C=C/c1ccccc1/C=C/[C@@H](O)CCCC(=O)OC.
What is the InChIKey of methyl (E,5S)-7-[2-[(E,3S,4R)-3,4-dihydroxynon-1-enyl]phenyl]-5-hydroxyhept-6-enoate?
The InChIKey is KTATYORPMBCCBA-WIYRKDKZSA-N. The full InChI is InChI=1S/C23H34O5/c1-3-4-5-12-21(25)22(26)17-15-19-10-7-6-9-18(19)14-16-20(24)11-8-13-23(27)28-2/h6-7,9-10,14-17,20-22,24-26H,3-5,8,11-13H2,1-2H3/b16-14+,17-15+/t20-,21+,22-/m0/s1.
What are the key properties of methyl (E,5S)-7-[2-[(E,3S,4R)-3,4-dihydroxynon-1-enyl]phenyl]-5-hydroxyhept-6-enoate?
methyl (E,5S)-7-[2-[(E,3S,4R)-3,4-dihydroxynon-1-enyl]phenyl]-5-hydroxyhept-6-enoate has a molecular weight of 390.52 g/mol, XLogP of 3.72, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,5S)-7-[2-[(E,3S,4R)-3,4-dihydroxynon-1-enyl]phenyl]-5-hydroxyhept-6-enoate is sourced from PubChem (CID 155596130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).