methyl 4-[[(2S)-2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylmethyl]benzoate

C24H32O5S — CID 59962741

IUPACmethyl 4-[[(2S)-2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylmethyl]benzoate
SMILESCCC1(C(O)C/C=C/[C@H]2C(O)CC(=O)C2SCc2ccc(C(=O)OC)cc2)CCC1
InChIInChI=1S/C24H32O5S/c1-3-24(12-5-13-24)21(27)7-4-6-18-19(25)14-20(26)22(18)30-15-16-8-10-17(11-9-16)23(28)29-2/h4,6,8-11,18-19,21-22,25,27H,3,5,7,12-15H2,1-2H3/b6-4+/t18-,19?,21?,22?/m0/s1
InChIKeyQVAJCCMAWZPJDP-RLXKOLJZSA-N
MW432.58 g/mol
LogP3.91
Rot. Bonds9

About methyl 4-[[(2S)-2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylmethyl]benzoate

methyl 4-[[(2S)-2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylmethyl]benzoate (PubChem CID 59962741) has the molecular formula C24H32O5S and a molecular weight of 432.58 g/mol. Its IUPAC name is methyl 4-[[(2S)-2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(2S)-2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylmethyl]benzoate
PubChem CID59962741
Molecular FormulaC24H32O5S
Molecular Weight432.58 g/mol
Exact Mass432.20
IUPAC Namemethyl 4-[[(2S)-2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylmethyl]benzoate
SMILESCCC1(C(O)C/C=C/[C@H]2C(O)CC(=O)C2SCc2ccc(C(=O)OC)cc2)CCC1
InChIInChI=1S/C24H32O5S/c1-3-24(12-5-13-24)21(27)7-4-6-18-19(25)14-20(26)22(18)30-15-16-8-10-17(11-9-16)23(28)29-2/h4,6,8-11,18-19,21-22,25,27H,3,5,7,12-15H2,1-2H3/b6-4+/t18-,19?,21?,22?/m0/s1
InChIKeyQVAJCCMAWZPJDP-RLXKOLJZSA-N
XLogP3.91
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.58
LogP ≤ 53.91
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

4-[[(2S)-3-hydroxy-2-[4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]sulfanylmethyl]benzoic acid
CID 90865592
methyl 4-[2-[(1R,2R)-2-[4-[1-(cyclopropylmethyl)cyclobutyl]-4-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]ethyl]benzoate
CID 90866438
methyl 4-[[(1R,2R)-3-hydroxy-2-[4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]methylsulfanyl]benzoate
CID 90894569
methyl 2-[3-[(2S,3R)-3-hydroxy-2-[4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate
CID 69338434
4-[2-[(1R,2R)-3-hydroxy-2-[(E)-4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid
CID 59962762
methyl 7-[(1R,2R,3R)-3-hydroxy-2-[(E,4R)-4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]heptanoate
CID 5311035
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
6-[(1R,2R,3R)-2-[4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]hex-4-enyl-methylphosphinic acid
CID 90773812
4-[2-[2-[(E,4S)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 59788311
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
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-[[(2S)-2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylmethyl]benzoate?
The IUPAC name of methyl 4-[[(2S)-2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylmethyl]benzoate (CID 59962741) is methyl 4-[[(2S)-2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 4-[[(2S)-2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylmethyl]benzoate?
The canonical SMILES for methyl 4-[[(2S)-2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylmethyl]benzoate is CCC1(C(O)C/C=C/[C@H]2C(O)CC(=O)C2SCc2ccc(C(=O)OC)cc2)CCC1.
What is the InChIKey of methyl 4-[[(2S)-2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylmethyl]benzoate?
The InChIKey is QVAJCCMAWZPJDP-RLXKOLJZSA-N. The full InChI is InChI=1S/C24H32O5S/c1-3-24(12-5-13-24)21(27)7-4-6-18-19(25)14-20(26)22(18)30-15-16-8-10-17(11-9-16)23(28)29-2/h4,6,8-11,18-19,21-22,25,27H,3,5,7,12-15H2,1-2H3/b6-4+/t18-,19?,21?,22?/m0/s1.
What are the key properties of methyl 4-[[(2S)-2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylmethyl]benzoate?
methyl 4-[[(2S)-2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylmethyl]benzoate has a molecular weight of 432.58 g/mol, XLogP of 3.91, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2S)-2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylmethyl]benzoate is sourced from PubChem (CID 59962741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).