methyl 4-[[(1R,2R)-3-hydroxy-2-[4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]methylsulfanyl]benzoate

C25H34O5S — CID 90894569

IUPACmethyl 4-[[(1R,2R)-3-hydroxy-2-[4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]methylsulfanyl]benzoate
SMILESCCCC1(C(O)CC=C[C@H]2C(O)CC(=O)[C@@H]2CSc2ccc(C(=O)OC)cc2)CCC1
InChIInChI=1S/C25H34O5S/c1-3-12-25(13-5-14-25)23(28)7-4-6-19-20(22(27)15-21(19)26)16-31-18-10-8-17(9-11-18)24(29)30-2/h4,6,8-11,19-21,23,26,28H,3,5,7,12-16H2,1-2H3/t19-,20-,21?,23?/m1/s1
InChIKeyWLDNHAWWHNLLLA-YUTDQEIESA-N
MW446.61 g/mol
LogP4.41
Rot. Bonds10

About methyl 4-[[(1R,2R)-3-hydroxy-2-[4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]methylsulfanyl]benzoate

methyl 4-[[(1R,2R)-3-hydroxy-2-[4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]methylsulfanyl]benzoate (PubChem CID 90894569) has the molecular formula C25H34O5S and a molecular weight of 446.61 g/mol. Its IUPAC name is methyl 4-[[(1R,2R)-3-hydroxy-2-[4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]methylsulfanyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(1R,2R)-3-hydroxy-2-[4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]methylsulfanyl]benzoate
PubChem CID90894569
Molecular FormulaC25H34O5S
Molecular Weight446.61 g/mol
Exact Mass446.21
IUPAC Namemethyl 4-[[(1R,2R)-3-hydroxy-2-[4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]methylsulfanyl]benzoate
SMILESCCCC1(C(O)CC=C[C@H]2C(O)CC(=O)[C@@H]2CSc2ccc(C(=O)OC)cc2)CCC1
InChIInChI=1S/C25H34O5S/c1-3-12-25(13-5-14-25)23(28)7-4-6-19-20(22(27)15-21(19)26)16-31-18-10-8-17(9-11-18)24(29)30-2/h4,6,8-11,19-21,23,26,28H,3,5,7,12-16H2,1-2H3/t19-,20-,21?,23?/m1/s1
InChIKeyWLDNHAWWHNLLLA-YUTDQEIESA-N
XLogP4.41
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.61
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 7-[(1R,2R,3R)-3-hydroxy-2-[(E,4R)-4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]heptanoate
CID 5311035
methyl 4-[2-[(1R,2R)-2-[4-[1-(cyclopropylmethyl)cyclobutyl]-4-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]ethyl]benzoate
CID 90866438
4-[2-[(1R,2R)-3-hydroxy-2-[(E)-4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid
CID 59962762
methyl 4-[[(2S)-2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylmethyl]benzoate
CID 59962741
methyl (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E)-4-hydroxy-4-(1-prop-2-enylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]hept-5-enoate
CID 59070703
7-[(1R,2R,3R)-3-hydroxy-2-[(E)-4-hydroxy-4-(1-methylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]hept-5-ynoic acid
CID 54574905
(2R,3R,4R)-3-[(E,3S)-3-(1-butylcyclobutyl)-3-hydroxyprop-1-enyl]-4-hydroxy-2-(7-hydroxyheptyl)cyclopentan-1-one
CID 22812175
methyl 4-(2-oxoethylsulfanyl)benzoate
CID 11557543
(2R,3R,4R)-4-hydroxy-3-[(E,4R)-4-hydroxy-5,5-dimethyloct-1-enyl]-2-(7-hydroxyheptyl)cyclopentan-1-one
CID 22824668
methyl 5-[3-[(1S,2R,3R,5R)-5-cyano-2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate
CID 67244079
methyl 5-[3-[(1S,2R,3R,5R)-5-cyano-2-[4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate
CID 66909358
methyl 4-[2-[(5R)-2-acetyloxy-5-[(E)-4-hydroxy-4-(1-methylcyclobutyl)but-1-enyl]cyclopenten-1-yl]ethyl]benzoate
CID 59962718

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(1R,2R)-3-hydroxy-2-[4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]methylsulfanyl]benzoate?
The IUPAC name of methyl 4-[[(1R,2R)-3-hydroxy-2-[4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]methylsulfanyl]benzoate (CID 90894569) is methyl 4-[[(1R,2R)-3-hydroxy-2-[4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]methylsulfanyl]benzoate.
What is the SMILES notation for methyl 4-[[(1R,2R)-3-hydroxy-2-[4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]methylsulfanyl]benzoate?
The canonical SMILES for methyl 4-[[(1R,2R)-3-hydroxy-2-[4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]methylsulfanyl]benzoate is CCCC1(C(O)CC=C[C@H]2C(O)CC(=O)[C@@H]2CSc2ccc(C(=O)OC)cc2)CCC1.
What is the InChIKey of methyl 4-[[(1R,2R)-3-hydroxy-2-[4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]methylsulfanyl]benzoate?
The InChIKey is WLDNHAWWHNLLLA-YUTDQEIESA-N. The full InChI is InChI=1S/C25H34O5S/c1-3-12-25(13-5-14-25)23(28)7-4-6-19-20(22(27)15-21(19)26)16-31-18-10-8-17(9-11-18)24(29)30-2/h4,6,8-11,19-21,23,26,28H,3,5,7,12-16H2,1-2H3/t19-,20-,21?,23?/m1/s1.
What are the key properties of methyl 4-[[(1R,2R)-3-hydroxy-2-[4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]methylsulfanyl]benzoate?
methyl 4-[[(1R,2R)-3-hydroxy-2-[4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]methylsulfanyl]benzoate has a molecular weight of 446.61 g/mol, XLogP of 4.41, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(1R,2R)-3-hydroxy-2-[4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]methylsulfanyl]benzoate is sourced from PubChem (CID 90894569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).