methyl 2-[4-[(1R,2R,3R,5R)-2-(4-cyclopropyl-4-hydroxynon-1-enyl)-3,5-dihydroxycyclopentyl]butylsulfanyl]acetate

C24H42O5S — CID 70630863

IUPACmethyl 2-[4-[(1R,2R,3R,5R)-2-(4-cyclopropyl-4-hydroxynon-1-enyl)-3,5-dihydroxycyclopentyl]butylsulfanyl]acetate
SMILESCCCCCC(O)(CC=C[C@@H]1[C@@H](CCCCSCC(=O)OC)[C@H](O)C[C@H]1O)C1CC1
InChIInChI=1S/C24H42O5S/c1-3-4-6-13-24(28,18-11-12-18)14-8-10-20-19(21(25)16-22(20)26)9-5-7-15-30-17-23(27)29-2/h8,10,18-22,25-26,28H,3-7,9,11-17H2,1-2H3/t19-,20-,21-,22-,24?/m1/s1
InChIKeyVEUWEGLNLSLCOC-DEIPETCYSA-N
MW442.66 g/mol
LogP4.09
Rot. Bonds15

About methyl 2-[4-[(1R,2R,3R,5R)-2-(4-cyclopropyl-4-hydroxynon-1-enyl)-3,5-dihydroxycyclopentyl]butylsulfanyl]acetate

methyl 2-[4-[(1R,2R,3R,5R)-2-(4-cyclopropyl-4-hydroxynon-1-enyl)-3,5-dihydroxycyclopentyl]butylsulfanyl]acetate (PubChem CID 70630863) has the molecular formula C24H42O5S and a molecular weight of 442.66 g/mol. Its IUPAC name is methyl 2-[4-[(1R,2R,3R,5R)-2-(4-cyclopropyl-4-hydroxynon-1-enyl)-3,5-dihydroxycyclopentyl]butylsulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(1R,2R,3R,5R)-2-(4-cyclopropyl-4-hydroxynon-1-enyl)-3,5-dihydroxycyclopentyl]butylsulfanyl]acetate
PubChem CID70630863
Molecular FormulaC24H42O5S
Molecular Weight442.66 g/mol
Exact Mass442.28
IUPAC Namemethyl 2-[4-[(1R,2R,3R,5R)-2-(4-cyclopropyl-4-hydroxynon-1-enyl)-3,5-dihydroxycyclopentyl]butylsulfanyl]acetate
SMILESCCCCCC(O)(CC=C[C@@H]1[C@@H](CCCCSCC(=O)OC)[C@H](O)C[C@H]1O)C1CC1
InChIInChI=1S/C24H42O5S/c1-3-4-6-13-24(28,18-11-12-18)14-8-10-20-19(21(25)16-22(20)26)9-5-7-15-30-17-23(27)29-2/h8,10,18-22,25-26,28H,3-7,9,11-17H2,1-2H3/t19-,20-,21-,22-,24?/m1/s1
InChIKeyVEUWEGLNLSLCOC-DEIPETCYSA-N
XLogP4.09
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.66
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[4-[(1R,2R,3R,5R)-2-(4-cyclopropyl-4-hydroxynon-1-enyl)-3,5-dihydroxycyclopentyl]butylsulfanyl]acetate with MolForge

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Launch Full Analysis

Related Compounds

(1S,3R,4R,5R)-4-(4-ethenyl-4-hydroxydec-1-enyl)-5-(7-hydroxyheptyl)cyclopentane-1,3-diol
CID 54040042
2-[4-[(1R,2R,3R,5S)-2-(4-ethenyl-4-hydroxyoct-1-enyl)-3,5-dihydroxycyclopentyl]butoxy]acetic acid
CID 54144847
methyl 2-hexylsulfanylacetate
CID 12820437
7-[(1R,2R,3R,5R)-2-(4-formyl-4-hydroxyoct-1-enyl)-3,5-dihydroxycyclopentyl]heptanoic acid
CID 54370286
(1R,3S,4R,5R)-4-heptyl-5-[4-hydroxy-4-(2-trimethylsilylethynyl)oct-1-enyl]cyclopentane-1,3-diol
CID 57316398
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(4-hydroxy-4-prop-2-ynyloct-1-enyl)cyclopentyl]heptanoic acid
CID 57034638
methyl 2-[4-[(1R,2S,3R,5R)-5-chloro-2-(3-cyclohexylprop-1-ynyl)-3-hydroxycyclopentyl]butylsulfanyl]acetate
CID 89058907
methyl 7-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxy-4-methylnon-1-enyl)-5-oxocyclopentyl]heptanoate
CID 90883810
methyl (Z)-7-[(1R,2R,3R,5R)-3,5-dihydroxy-2-[(E)-4-hydroxy-4-prop-1-ynyloct-1-enyl]cyclopentyl]hept-5-enoate
CID 70594364
8-[(1S,2R)-2-[(E)-4-cyclopropyl-4-hydroxydec-1-enyl]cyclopent-3-en-1-yl]octyl acetate
CID 70581479
methyl 2-[4-[(1R,2S,3S,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-bicyclo[2.2.1]heptanyl]butylsulfanyl]acetate
CID 90867592
methyl 2-[(1R,2R,3S)-3-hydroxy-2-pentylcyclopentyl]acetate
CID 7001548

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(1R,2R,3R,5R)-2-(4-cyclopropyl-4-hydroxynon-1-enyl)-3,5-dihydroxycyclopentyl]butylsulfanyl]acetate?
The IUPAC name of methyl 2-[4-[(1R,2R,3R,5R)-2-(4-cyclopropyl-4-hydroxynon-1-enyl)-3,5-dihydroxycyclopentyl]butylsulfanyl]acetate (CID 70630863) is methyl 2-[4-[(1R,2R,3R,5R)-2-(4-cyclopropyl-4-hydroxynon-1-enyl)-3,5-dihydroxycyclopentyl]butylsulfanyl]acetate.
What is the SMILES notation for methyl 2-[4-[(1R,2R,3R,5R)-2-(4-cyclopropyl-4-hydroxynon-1-enyl)-3,5-dihydroxycyclopentyl]butylsulfanyl]acetate?
The canonical SMILES for methyl 2-[4-[(1R,2R,3R,5R)-2-(4-cyclopropyl-4-hydroxynon-1-enyl)-3,5-dihydroxycyclopentyl]butylsulfanyl]acetate is CCCCCC(O)(CC=C[C@@H]1[C@@H](CCCCSCC(=O)OC)[C@H](O)C[C@H]1O)C1CC1.
What is the InChIKey of methyl 2-[4-[(1R,2R,3R,5R)-2-(4-cyclopropyl-4-hydroxynon-1-enyl)-3,5-dihydroxycyclopentyl]butylsulfanyl]acetate?
The InChIKey is VEUWEGLNLSLCOC-DEIPETCYSA-N. The full InChI is InChI=1S/C24H42O5S/c1-3-4-6-13-24(28,18-11-12-18)14-8-10-20-19(21(25)16-22(20)26)9-5-7-15-30-17-23(27)29-2/h8,10,18-22,25-26,28H,3-7,9,11-17H2,1-2H3/t19-,20-,21-,22-,24?/m1/s1.
What are the key properties of methyl 2-[4-[(1R,2R,3R,5R)-2-(4-cyclopropyl-4-hydroxynon-1-enyl)-3,5-dihydroxycyclopentyl]butylsulfanyl]acetate?
methyl 2-[4-[(1R,2R,3R,5R)-2-(4-cyclopropyl-4-hydroxynon-1-enyl)-3,5-dihydroxycyclopentyl]butylsulfanyl]acetate has a molecular weight of 442.66 g/mol, XLogP of 4.09, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(1R,2R,3R,5R)-2-(4-cyclopropyl-4-hydroxynon-1-enyl)-3,5-dihydroxycyclopentyl]butylsulfanyl]acetate is sourced from PubChem (CID 70630863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).