methyl 7-[(1R,2R,3R)-2-[(3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-5-hydroxy-3-methylcyclopentyl]hept-5-enoate

C24H35BrO4S — CID 91267419

IUPACmethyl 7-[(1R,2R,3R)-2-[(3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-5-hydroxy-3-methylcyclopentyl]hept-5-enoate
SMILESCOC(=O)CCCC=CC[C@H]1C(O)C[C@@H](C)[C@@H]1C=C[C@@H](O)CCc1cc(Br)c(C)s1
InChIInChI=1S/C24H35BrO4S/c1-16-14-23(27)21(8-6-4-5-7-9-24(28)29-3)20(16)13-11-18(26)10-12-19-15-22(25)17(2)30-19/h4,6,11,13,15-16,18,20-21,23,26-27H,5,7-10,12,14H2,1-3H3/t16-,18+,20+,21-,23?/m1/s1
InChIKeyIYTMADWUMJLRIE-AYBQLMGISA-N
MW499.51 g/mol
LogP5.59
Rot. Bonds11

About methyl 7-[(1R,2R,3R)-2-[(3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-5-hydroxy-3-methylcyclopentyl]hept-5-enoate

methyl 7-[(1R,2R,3R)-2-[(3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-5-hydroxy-3-methylcyclopentyl]hept-5-enoate (PubChem CID 91267419) has the molecular formula C24H35BrO4S and a molecular weight of 499.51 g/mol. Its IUPAC name is methyl 7-[(1R,2R,3R)-2-[(3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-5-hydroxy-3-methylcyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namemethyl 7-[(1R,2R,3R)-2-[(3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-5-hydroxy-3-methylcyclopentyl]hept-5-enoate
PubChem CID91267419
Molecular FormulaC24H35BrO4S
Molecular Weight499.51 g/mol
Exact Mass498.14
IUPAC Namemethyl 7-[(1R,2R,3R)-2-[(3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-5-hydroxy-3-methylcyclopentyl]hept-5-enoate
SMILESCOC(=O)CCCC=CC[C@H]1C(O)C[C@@H](C)[C@@H]1C=C[C@@H](O)CCc1cc(Br)c(C)s1
InChIInChI=1S/C24H35BrO4S/c1-16-14-23(27)21(8-6-4-5-7-9-24(28)29-3)20(16)13-11-18(26)10-12-19-15-22(25)17(2)30-19/h4,6,11,13,15-16,18,20-21,23,26-27H,5,7-10,12,14H2,1-3H3/t16-,18+,20+,21-,23?/m1/s1
InChIKeyIYTMADWUMJLRIE-AYBQLMGISA-N
XLogP5.59
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.51
LogP ≤ 55.59
H-Bond Donors ≤ 52
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 7-[(1R,2R,3R)-2-[(3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-5-hydroxy-3-methylcyclopentyl]hept-5-enoate with MolForge

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Related Compounds

methyl (Z)-7-[(1R,2S)-2-[(E,3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-3-ethenyl-5-hydroxycyclopentyl]hept-5-enoate
CID 58601341
(Z)-7-[(1R,2S)-2-[(E,3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-3-ethenyl-5-hydroxycyclopentyl]hept-5-enamide
CID 11533332
7-[(1R,2R,3R,5S)-2-[(3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]-N-ethylsulfonylhept-5-enamide
CID 91511994
(Z)-7-[(1R,2S)-2-[(E,3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-3-ethenyl-5-hydroxycyclopentyl]-N-ethylhept-5-enamide
CID 11713397
CID 90764370
CID 90764370
8-[(2R)-2-[(3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-5-hydroxycyclopentyl]oct-6-en-2-one
CID 90977423
7-[(1R,2R)-2-[(3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-5-hydroxycyclopentyl]-N-(2-hydroxyethyl)hept-5-enamide
CID 91023068
methyl (E)-7-[(1R,2S,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoate
CID 11921381
7-[(1R,2R)-2-[5-(3,4-dibromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enamide
CID 54213489
(Z)-7-[(1R,2R)-2-[(E)-5-(4-bromo-2,5-dimethylthiophen-3-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 59959281
2-[(Z)-4-[(1R,2R,3R)-2-[(E)-5-(4-bromo-5-methylthiophen-2-yl)-3-oxopent-1-enyl]-5-hydroxy-3-methylcyclopentyl]but-2-enoxy]acetic acid
CID 143191320
methyl 2-[[(E)-7-[(1R,2R,3R,5S)-2-[(E,3S)-5-(5-bromothiophen-2-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoyl]-methylsulfonylamino]acetate
CID 10282641

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1R,2R,3R)-2-[(3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-5-hydroxy-3-methylcyclopentyl]hept-5-enoate?
The IUPAC name of methyl 7-[(1R,2R,3R)-2-[(3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-5-hydroxy-3-methylcyclopentyl]hept-5-enoate (CID 91267419) is methyl 7-[(1R,2R,3R)-2-[(3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-5-hydroxy-3-methylcyclopentyl]hept-5-enoate.
What is the SMILES notation for methyl 7-[(1R,2R,3R)-2-[(3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-5-hydroxy-3-methylcyclopentyl]hept-5-enoate?
The canonical SMILES for methyl 7-[(1R,2R,3R)-2-[(3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-5-hydroxy-3-methylcyclopentyl]hept-5-enoate is COC(=O)CCCC=CC[C@H]1C(O)C[C@@H](C)[C@@H]1C=C[C@@H](O)CCc1cc(Br)c(C)s1.
What is the InChIKey of methyl 7-[(1R,2R,3R)-2-[(3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-5-hydroxy-3-methylcyclopentyl]hept-5-enoate?
The InChIKey is IYTMADWUMJLRIE-AYBQLMGISA-N. The full InChI is InChI=1S/C24H35BrO4S/c1-16-14-23(27)21(8-6-4-5-7-9-24(28)29-3)20(16)13-11-18(26)10-12-19-15-22(25)17(2)30-19/h4,6,11,13,15-16,18,20-21,23,26-27H,5,7-10,12,14H2,1-3H3/t16-,18+,20+,21-,23?/m1/s1.
What are the key properties of methyl 7-[(1R,2R,3R)-2-[(3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-5-hydroxy-3-methylcyclopentyl]hept-5-enoate?
methyl 7-[(1R,2R,3R)-2-[(3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-5-hydroxy-3-methylcyclopentyl]hept-5-enoate has a molecular weight of 499.51 g/mol, XLogP of 5.59, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1R,2R,3R)-2-[(3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-5-hydroxy-3-methylcyclopentyl]hept-5-enoate is sourced from PubChem (CID 91267419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).