methyl (5S)-8-[3-[(3R,4R)-3,4-dihydroxynon-1-enyl]cyclohex-2-en-1-ylidene]-5-hydroxyoct-6-enoate

C24H38O5 — CID 91221953

IUPACmethyl (5S)-8-[3-[(3R,4R)-3,4-dihydroxynon-1-enyl]cyclohex-2-en-1-ylidene]-5-hydroxyoct-6-enoate
SMILESCCCCC[C@@H](O)[C@H](O)C=CC1=CC(=CC=C[C@@H](O)CCCC(=O)OC)CCC1
InChIInChI=1S/C24H38O5/c1-3-4-5-14-22(26)23(27)17-16-20-10-6-9-19(18-20)11-7-12-21(25)13-8-15-24(28)29-2/h7,11-12,16-18,21-23,25-27H,3-6,8-10,13-15H2,1-2H3/t21-,22-,23-/m1/s1
InChIKeySDQJEHAWVWNFON-DNVJHFABSA-N
MW406.56 g/mol
LogP4.14
Rot. Bonds13

About methyl (5S)-8-[3-[(3R,4R)-3,4-dihydroxynon-1-enyl]cyclohex-2-en-1-ylidene]-5-hydroxyoct-6-enoate

methyl (5S)-8-[3-[(3R,4R)-3,4-dihydroxynon-1-enyl]cyclohex-2-en-1-ylidene]-5-hydroxyoct-6-enoate (PubChem CID 91221953) has the molecular formula C24H38O5 and a molecular weight of 406.56 g/mol. Its IUPAC name is methyl (5S)-8-[3-[(3R,4R)-3,4-dihydroxynon-1-enyl]cyclohex-2-en-1-ylidene]-5-hydroxyoct-6-enoate.

Molecular Properties

Compound Namemethyl (5S)-8-[3-[(3R,4R)-3,4-dihydroxynon-1-enyl]cyclohex-2-en-1-ylidene]-5-hydroxyoct-6-enoate
PubChem CID91221953
Molecular FormulaC24H38O5
Molecular Weight406.56 g/mol
Exact Mass406.27
IUPAC Namemethyl (5S)-8-[3-[(3R,4R)-3,4-dihydroxynon-1-enyl]cyclohex-2-en-1-ylidene]-5-hydroxyoct-6-enoate
SMILESCCCCC[C@@H](O)[C@H](O)C=CC1=CC(=CC=C[C@@H](O)CCCC(=O)OC)CCC1
InChIInChI=1S/C24H38O5/c1-3-4-5-14-22(26)23(27)17-16-20-10-6-9-19(18-20)11-7-12-21(25)13-8-15-24(28)29-2/h7,11-12,16-18,21-23,25-27H,3-6,8-10,13-15H2,1-2H3/t21-,22-,23-/m1/s1
InChIKeySDQJEHAWVWNFON-DNVJHFABSA-N
XLogP4.14
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.56
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (5S)-8-[3-[(3R,4R)-3,4-dihydroxynon-1-enyl]cyclohex-2-en-1-ylidene]-5-hydroxyoct-6-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
methyl (E,5S,8Z)-5-hydroxy-8-[3-[(E,4R)-4-hydroxynon-1-enyl]cyclohex-2-en-1-ylidene]oct-6-enoate
CID 134358325
methyl (5R,6R,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoate
CID 95065529
methyl (5S,6Z,8Z,10E,12E,14R,15S)-5,14,15-trihydroxyicosa-6,8,10,12-tetraenoate
CID 14394172
methyl (E,9R,12R,13R)-9,12,13-trihydroxyoctadec-10-enoate
CID 14191893
methyl (E)-9,10,13-trihydroxyoctadec-11-enoate
CID 10315496
methyl (E,5S)-7-[2-[(E,3S,4R)-3,4-dihydroxynon-1-enyl]phenyl]-5-hydroxyhept-6-enoate
CID 155596130
methyl (5S,6R)-5,6-dihydroxy-8-[3-(3-hydroxyoct-1-enyl)phenyl]oct-7-enoate
CID 66735812
methyl (E,5S,6R)-5,6-dihydroxy-8-[4-[(1R)-1-hydroxyhexyl]-3-pyridinyl]oct-7-enoate
CID 46830367
methyl (5S,6E,8Z,10E,12E,14R,15S)-5,14,15-trihydroxy-10-methylicosa-6,8,10,12-tetraenoate
CID 10134397
methyl (6E,10E,12E)-5,14,15-trihydroxyicosa-6,10,12-trien-8-ynoate
CID 14185837
methyl (E,12R,15S)-12,15-dihydroxydocos-13-enoate
CID 10022931

Frequently Asked Questions

What is the IUPAC name of methyl (5S)-8-[3-[(3R,4R)-3,4-dihydroxynon-1-enyl]cyclohex-2-en-1-ylidene]-5-hydroxyoct-6-enoate?
The IUPAC name of methyl (5S)-8-[3-[(3R,4R)-3,4-dihydroxynon-1-enyl]cyclohex-2-en-1-ylidene]-5-hydroxyoct-6-enoate (CID 91221953) is methyl (5S)-8-[3-[(3R,4R)-3,4-dihydroxynon-1-enyl]cyclohex-2-en-1-ylidene]-5-hydroxyoct-6-enoate.
What is the SMILES notation for methyl (5S)-8-[3-[(3R,4R)-3,4-dihydroxynon-1-enyl]cyclohex-2-en-1-ylidene]-5-hydroxyoct-6-enoate?
The canonical SMILES for methyl (5S)-8-[3-[(3R,4R)-3,4-dihydroxynon-1-enyl]cyclohex-2-en-1-ylidene]-5-hydroxyoct-6-enoate is CCCCC[C@@H](O)[C@H](O)C=CC1=CC(=CC=C[C@@H](O)CCCC(=O)OC)CCC1.
What is the InChIKey of methyl (5S)-8-[3-[(3R,4R)-3,4-dihydroxynon-1-enyl]cyclohex-2-en-1-ylidene]-5-hydroxyoct-6-enoate?
The InChIKey is SDQJEHAWVWNFON-DNVJHFABSA-N. The full InChI is InChI=1S/C24H38O5/c1-3-4-5-14-22(26)23(27)17-16-20-10-6-9-19(18-20)11-7-12-21(25)13-8-15-24(28)29-2/h7,11-12,16-18,21-23,25-27H,3-6,8-10,13-15H2,1-2H3/t21-,22-,23-/m1/s1.
What are the key properties of methyl (5S)-8-[3-[(3R,4R)-3,4-dihydroxynon-1-enyl]cyclohex-2-en-1-ylidene]-5-hydroxyoct-6-enoate?
methyl (5S)-8-[3-[(3R,4R)-3,4-dihydroxynon-1-enyl]cyclohex-2-en-1-ylidene]-5-hydroxyoct-6-enoate has a molecular weight of 406.56 g/mol, XLogP of 4.14, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S)-8-[3-[(3R,4R)-3,4-dihydroxynon-1-enyl]cyclohex-2-en-1-ylidene]-5-hydroxyoct-6-enoate is sourced from PubChem (CID 91221953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).