methyl (5S,6R)-5,6-dihydroxy-8-[3-(3-hydroxyoct-1-enyl)phenyl]oct-7-enoate

C23H34O5 — CID 66735812

IUPACmethyl (5S,6R)-5,6-dihydroxy-8-[3-(3-hydroxyoct-1-enyl)phenyl]oct-7-enoate
SMILESCCCCCC(O)C=Cc1cccc(C=C[C@@H](O)[C@@H](O)CCCC(=O)OC)c1
InChIInChI=1S/C23H34O5/c1-3-4-5-10-20(24)15-13-18-8-6-9-19(17-18)14-16-22(26)21(25)11-7-12-23(27)28-2/h6,8-9,13-17,20-22,24-26H,3-5,7,10-12H2,1-2H3/t20?,21-,22+/m0/s1
InChIKeyBGMWMUFLETWNBH-JTGIGXABSA-N
MW390.52 g/mol
LogP3.72
Rot. Bonds13

About methyl (5S,6R)-5,6-dihydroxy-8-[3-(3-hydroxyoct-1-enyl)phenyl]oct-7-enoate

methyl (5S,6R)-5,6-dihydroxy-8-[3-(3-hydroxyoct-1-enyl)phenyl]oct-7-enoate (PubChem CID 66735812) has the molecular formula C23H34O5 and a molecular weight of 390.52 g/mol. Its IUPAC name is methyl (5S,6R)-5,6-dihydroxy-8-[3-(3-hydroxyoct-1-enyl)phenyl]oct-7-enoate.

Molecular Properties

Compound Namemethyl (5S,6R)-5,6-dihydroxy-8-[3-(3-hydroxyoct-1-enyl)phenyl]oct-7-enoate
PubChem CID66735812
Molecular FormulaC23H34O5
Molecular Weight390.52 g/mol
Exact Mass390.24
IUPAC Namemethyl (5S,6R)-5,6-dihydroxy-8-[3-(3-hydroxyoct-1-enyl)phenyl]oct-7-enoate
SMILESCCCCCC(O)C=Cc1cccc(C=C[C@@H](O)[C@@H](O)CCCC(=O)OC)c1
InChIInChI=1S/C23H34O5/c1-3-4-5-10-20(24)15-13-18-8-6-9-19(17-18)14-16-22(26)21(25)11-7-12-23(27)28-2/h6,8-9,13-17,20-22,24-26H,3-5,7,10-12H2,1-2H3/t20?,21-,22+/m0/s1
InChIKeyBGMWMUFLETWNBH-JTGIGXABSA-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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Related Compounds

methyl (E,5S)-7-[2-[(E,3S,4R)-3,4-dihydroxynon-1-enyl]phenyl]-5-hydroxyhept-6-enoate
CID 155596130
methyl (E,5S,6R)-5,6-dihydroxy-8-[3-[(3R)-3-hydroxyoctyl]phenyl]oct-7-enoate
CID 129271961
methyl (E)-9,10,13-trihydroxyoctadec-11-enoate
CID 10315496
methyl (E,9R,12R,13R)-9,12,13-trihydroxyoctadec-10-enoate
CID 14191893
methyl (5S,6Z,8Z,10E,12E,14R,15S)-5,14,15-trihydroxyicosa-6,8,10,12-tetraenoate
CID 14394172
methyl (5R,6R,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoate
CID 95065529
methyl (E,5S,6R)-5,6-dihydroxy-8-[4-[(1R)-1-hydroxyhexyl]-3-pyridinyl]oct-7-enoate
CID 46830367
methyl (E,5S,6R)-5,6-dihydroxy-8-[4-[(1R)-1-hydroxyhexyl]pyrimidin-5-yl]oct-7-enoate
CID 134275761
methyl (E,5S,6R)-5,6-dihydroxy-8-[4-(1-hydroxyhexyl)quinolin-3-yl]oct-7-enoate
CID 146890119
methyl (5S,6E,8Z,10E,12E,14R,15S)-5,14,15-trihydroxy-10-methylicosa-6,8,10,12-tetraenoate
CID 10134397
(Z)-1-(3-bromophenyl)oct-1-en-3-ol
CID 155290532
methyl (E,5S,6R,9Z)-5,6-dihydroxy-9-[3-[(E,3R)-3-hydroxyoct-1-enyl]cyclohex-2-en-1-ylidene]non-7-enoate
CID 10136048

Frequently Asked Questions

What is the IUPAC name of methyl (5S,6R)-5,6-dihydroxy-8-[3-(3-hydroxyoct-1-enyl)phenyl]oct-7-enoate?
The IUPAC name of methyl (5S,6R)-5,6-dihydroxy-8-[3-(3-hydroxyoct-1-enyl)phenyl]oct-7-enoate (CID 66735812) is methyl (5S,6R)-5,6-dihydroxy-8-[3-(3-hydroxyoct-1-enyl)phenyl]oct-7-enoate.
What is the SMILES notation for methyl (5S,6R)-5,6-dihydroxy-8-[3-(3-hydroxyoct-1-enyl)phenyl]oct-7-enoate?
The canonical SMILES for methyl (5S,6R)-5,6-dihydroxy-8-[3-(3-hydroxyoct-1-enyl)phenyl]oct-7-enoate is CCCCCC(O)C=Cc1cccc(C=C[C@@H](O)[C@@H](O)CCCC(=O)OC)c1.
What is the InChIKey of methyl (5S,6R)-5,6-dihydroxy-8-[3-(3-hydroxyoct-1-enyl)phenyl]oct-7-enoate?
The InChIKey is BGMWMUFLETWNBH-JTGIGXABSA-N. The full InChI is InChI=1S/C23H34O5/c1-3-4-5-10-20(24)15-13-18-8-6-9-19(17-18)14-16-22(26)21(25)11-7-12-23(27)28-2/h6,8-9,13-17,20-22,24-26H,3-5,7,10-12H2,1-2H3/t20?,21-,22+/m0/s1.
What are the key properties of methyl (5S,6R)-5,6-dihydroxy-8-[3-(3-hydroxyoct-1-enyl)phenyl]oct-7-enoate?
methyl (5S,6R)-5,6-dihydroxy-8-[3-(3-hydroxyoct-1-enyl)phenyl]oct-7-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 (5S,6R)-5,6-dihydroxy-8-[3-(3-hydroxyoct-1-enyl)phenyl]oct-7-enoate is sourced from PubChem (CID 66735812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).