methyl (2R,3R)-2-cyclopentyl-2,11-dihydroxy-3-(6-hydroxy-2-methylhex-3-en-2-yl)undec-4-enoate

C24H42O5 — CID 54435953

IUPACmethyl (2R,3R)-2-cyclopentyl-2,11-dihydroxy-3-(6-hydroxy-2-methylhex-3-en-2-yl)undec-4-enoate
SMILESCOC(=O)[C@@](O)(C1CCCC1)[C@H](C=CCCCCCCO)C(C)(C)C=CCCO
InChIInChI=1S/C24H42O5/c1-23(2,17-11-13-19-26)21(16-8-6-4-5-7-12-18-25)24(28,22(27)29-3)20-14-9-10-15-20/h8,11,16-17,20-21,25-26,28H,4-7,9-10,12-15,18-19H2,1-3H3/t21-,24-/m1/s1
InChIKeyWKSSDCKZPJOTSU-ZJSXRUAMSA-N
MW410.60 g/mol
LogP4.16
Rot. Bonds14

About methyl (2R,3R)-2-cyclopentyl-2,11-dihydroxy-3-(6-hydroxy-2-methylhex-3-en-2-yl)undec-4-enoate

methyl (2R,3R)-2-cyclopentyl-2,11-dihydroxy-3-(6-hydroxy-2-methylhex-3-en-2-yl)undec-4-enoate (PubChem CID 54435953) has the molecular formula C24H42O5 and a molecular weight of 410.60 g/mol. Its IUPAC name is methyl (2R,3R)-2-cyclopentyl-2,11-dihydroxy-3-(6-hydroxy-2-methylhex-3-en-2-yl)undec-4-enoate.

Molecular Properties

Compound Namemethyl (2R,3R)-2-cyclopentyl-2,11-dihydroxy-3-(6-hydroxy-2-methylhex-3-en-2-yl)undec-4-enoate
PubChem CID54435953
Molecular FormulaC24H42O5
Molecular Weight410.60 g/mol
Exact Mass410.30
IUPAC Namemethyl (2R,3R)-2-cyclopentyl-2,11-dihydroxy-3-(6-hydroxy-2-methylhex-3-en-2-yl)undec-4-enoate
SMILESCOC(=O)[C@@](O)(C1CCCC1)[C@H](C=CCCCCCCO)C(C)(C)C=CCCO
InChIInChI=1S/C24H42O5/c1-23(2,17-11-13-19-26)21(16-8-6-4-5-7-12-18-25)24(28,22(27)29-3)20-14-9-10-15-20/h8,11,16-17,20-21,25-26,28H,4-7,9-10,12-15,18-19H2,1-3H3/t21-,24-/m1/s1
InChIKeyWKSSDCKZPJOTSU-ZJSXRUAMSA-N
XLogP4.16
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.60
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (2R,3R)-2-cyclopentyl-2,11-dihydroxy-3-(6-hydroxy-2-methylhex-3-en-2-yl)undec-4-enoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[4-[(1R)-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]butoxy]acetate
CID 90672528
ethyl 2-[4-[(1R)-2-[(E,3S)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]butoxy]acetate
CID 90672529
2-[4-[(1R)-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]butoxy]acetic acid
CID 90672530
2-[4-[(1R)-2-[(E,3S)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]butoxy]acetic acid
CID 90672531
2-[4-[(1R)-2-[(E,3S)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]butoxy]acetic acid
CID 90672547
7-[(1R,2R)-2-(5,5-dimethyloct-1-enyl)-5-oxocyclopentyl]-2-fluoro-2-hydroxyheptanoic acid
CID 53647858
2-hydroxy-7-[(1R,2R)-2-(4-hydroxyoct-1-enyl)-5-oxocyclopentyl]-2-(trifluoromethyl)heptanoic acid
CID 53995295
7-[(1R,2R)-2-(4,4-dimethyloct-1-enyl)-5-oxocyclopentyl]-2-fluoro-2-hydroxyheptanoic acid
CID 54019109
ethyl 2-fluoro-2-hydroxy-7-[(1R,2R)-2-octa-1,5-dienyl-5-oxocyclopentyl]heptanoate
CID 54059130
2-(fluoromethoxy)-7-[(1R,2R)-2-oct-1-enyl-5-oxocyclopentyl]heptanoic acid
CID 54093746
methyl 7-[(1R,2R)-2-[(3R)-3-[1-(4-fluorobutyl)cyclobutyl]-3-hydroxyprop-1-enyl]-5-oxocyclopentyl]-2-hydroxyheptanoate
CID 54184866
2-(fluoromethoxy)-7-[(1R,2S,5R)-2-hydroxy-5-oct-1-enylcyclopentyl]heptanoic acid
CID 54227316

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R)-2-cyclopentyl-2,11-dihydroxy-3-(6-hydroxy-2-methylhex-3-en-2-yl)undec-4-enoate?
The IUPAC name of methyl (2R,3R)-2-cyclopentyl-2,11-dihydroxy-3-(6-hydroxy-2-methylhex-3-en-2-yl)undec-4-enoate (CID 54435953) is methyl (2R,3R)-2-cyclopentyl-2,11-dihydroxy-3-(6-hydroxy-2-methylhex-3-en-2-yl)undec-4-enoate.
What is the SMILES notation for methyl (2R,3R)-2-cyclopentyl-2,11-dihydroxy-3-(6-hydroxy-2-methylhex-3-en-2-yl)undec-4-enoate?
The canonical SMILES for methyl (2R,3R)-2-cyclopentyl-2,11-dihydroxy-3-(6-hydroxy-2-methylhex-3-en-2-yl)undec-4-enoate is COC(=O)[C@@](O)(C1CCCC1)[C@H](C=CCCCCCCO)C(C)(C)C=CCCO.
What is the InChIKey of methyl (2R,3R)-2-cyclopentyl-2,11-dihydroxy-3-(6-hydroxy-2-methylhex-3-en-2-yl)undec-4-enoate?
The InChIKey is WKSSDCKZPJOTSU-ZJSXRUAMSA-N. The full InChI is InChI=1S/C24H42O5/c1-23(2,17-11-13-19-26)21(16-8-6-4-5-7-12-18-25)24(28,22(27)29-3)20-14-9-10-15-20/h8,11,16-17,20-21,25-26,28H,4-7,9-10,12-15,18-19H2,1-3H3/t21-,24-/m1/s1.
What are the key properties of methyl (2R,3R)-2-cyclopentyl-2,11-dihydroxy-3-(6-hydroxy-2-methylhex-3-en-2-yl)undec-4-enoate?
methyl (2R,3R)-2-cyclopentyl-2,11-dihydroxy-3-(6-hydroxy-2-methylhex-3-en-2-yl)undec-4-enoate has a molecular weight of 410.60 g/mol, XLogP of 4.16, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R)-2-cyclopentyl-2,11-dihydroxy-3-(6-hydroxy-2-methylhex-3-en-2-yl)undec-4-enoate is sourced from PubChem (CID 54435953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).