2-hydroxyethyl 7-[(1S,2S)-2-[[3-(acetyloxymethyl)-5-chlorophenyl]sulfanylmethyl]-4-bromo-3-chlorocyclopentyl]hept-5-enoate

C24H31BrCl2O5S — CID 123315310

IUPAC2-hydroxyethyl 7-[(1S,2S)-2-[[3-(acetyloxymethyl)-5-chlorophenyl]sulfanylmethyl]-4-bromo-3-chlorocyclopentyl]hept-5-enoate
SMILESCC(=O)OCc1cc(Cl)cc(SC[C@H]2C(Cl)C(Br)C[C@@H]2CC=CCCCC(=O)OCCO)c1
InChIInChI=1S/C24H31BrCl2O5S/c1-16(29)32-14-17-10-19(26)13-20(11-17)33-15-21-18(12-22(25)24(21)27)6-4-2-3-5-7-23(30)31-9-8-28/h2,4,10-11,13,18,21-22,24,28H,3,5-9,12,14-15H2,1H3/t18-,21+,22?,24?/m0/s1
InChIKeyLXVYFKBKWNUPII-QNVDVAKXSA-N
MW582.38 g/mol
LogP6.15
Rot. Bonds13

About 2-hydroxyethyl 7-[(1S,2S)-2-[[3-(acetyloxymethyl)-5-chlorophenyl]sulfanylmethyl]-4-bromo-3-chlorocyclopentyl]hept-5-enoate

2-hydroxyethyl 7-[(1S,2S)-2-[[3-(acetyloxymethyl)-5-chlorophenyl]sulfanylmethyl]-4-bromo-3-chlorocyclopentyl]hept-5-enoate (PubChem CID 123315310) has the molecular formula C24H31BrCl2O5S and a molecular weight of 582.38 g/mol. Its IUPAC name is 2-hydroxyethyl 7-[(1S,2S)-2-[[3-(acetyloxymethyl)-5-chlorophenyl]sulfanylmethyl]-4-bromo-3-chlorocyclopentyl]hept-5-enoate.

Molecular Properties

Compound Name2-hydroxyethyl 7-[(1S,2S)-2-[[3-(acetyloxymethyl)-5-chlorophenyl]sulfanylmethyl]-4-bromo-3-chlorocyclopentyl]hept-5-enoate
PubChem CID123315310
Molecular FormulaC24H31BrCl2O5S
Molecular Weight582.38 g/mol
Exact Mass580.05
IUPAC Name2-hydroxyethyl 7-[(1S,2S)-2-[[3-(acetyloxymethyl)-5-chlorophenyl]sulfanylmethyl]-4-bromo-3-chlorocyclopentyl]hept-5-enoate
SMILESCC(=O)OCc1cc(Cl)cc(SC[C@H]2C(Cl)C(Br)C[C@@H]2CC=CCCCC(=O)OCCO)c1
InChIInChI=1S/C24H31BrCl2O5S/c1-16(29)32-14-17-10-19(26)13-20(11-17)33-15-21-18(12-22(25)24(21)27)6-4-2-3-5-7-23(30)31-9-8-28/h2,4,10-11,13,18,21-22,24,28H,3,5-9,12,14-15H2,1H3/t18-,21+,22?,24?/m0/s1
InChIKeyLXVYFKBKWNUPII-QNVDVAKXSA-N
XLogP6.15
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.38
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-[(1S,2S)-2-[[2-(acetyloxymethyl)-6-chloro-4-pyridinyl]sulfanylmethyl]-4-bromo-3-chlorocyclopentyl]hept-5-enoic acid
CID 91535349
7-[(1R,2R)-2-[2-[3-(acetyloxymethyl)-5-chlorophenyl]ethyl]-4-bromo-3-chloro-5-hydroxycyclopentyl]hept-5-enoic acid
CID 91515774
(Z)-7-[(1R,2S,3R,5R)-2-[[3-(acetyloxymethyl)-5-chlorophenoxy]methyl]-5-chloro-3-methylcyclopentyl]hept-5-enoic acid
CID 58378675
[4-[[(1S,5S)-3-bromo-2-chloro-5-[(Z)-hex-2-enyl]cyclopentyl]methoxy]-6-chloro-2-pyridinyl]methyl acetate
CID 58182398
2-hydroxyethyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-2-[(4-chlorophenoxy)methyl]-3-hydroxycyclopentyl]hept-5-enoate
CID 44546093
prop-2-enyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-methylcyclopentyl]hept-5-enoate
CID 58358417
(Z)-10-[(1R,2S,3R,5R)-5-chloro-2-[(3,5-dichlorophenoxy)methyl]-3-hydroxycyclopentyl]-1-hydroxydec-8-en-4-one
CID 89272224
7-O-[(3,5-dichlorophenyl)methyl] 1-O-ethyl heptanedioate
CID 91723246
methyl (Z)-7-[5-chloro-2-[(3,5-dichlorophenoxy)methyl]-3-hydroxycyclopentyl]hept-5-enoate
CID 67534379
2-morpholin-4-ylethyl (Z)-7-[(2S,3R,5R)-5-chloro-2-[(3,5-dichlorophenoxy)methyl]-3-hydroxycyclopentyl]hept-5-enoate
CID 90185578
2-morpholin-4-ylethyl (Z)-7-[(2S,3R,5S)-5-chloro-2-[(3,5-dichlorophenoxy)methyl]-3-hydroxycyclopentyl]hept-5-enoate
CID 90185580
(Z)-7-[(1R,2S,3R,5S)-5-chloro-2-[[3-chloro-5-(2-hydroxyethyl)phenoxy]methyl]-3-hydroxycyclopentyl]hept-5-enoic acid
CID 67442311

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 7-[(1S,2S)-2-[[3-(acetyloxymethyl)-5-chlorophenyl]sulfanylmethyl]-4-bromo-3-chlorocyclopentyl]hept-5-enoate?
The IUPAC name of 2-hydroxyethyl 7-[(1S,2S)-2-[[3-(acetyloxymethyl)-5-chlorophenyl]sulfanylmethyl]-4-bromo-3-chlorocyclopentyl]hept-5-enoate (CID 123315310) is 2-hydroxyethyl 7-[(1S,2S)-2-[[3-(acetyloxymethyl)-5-chlorophenyl]sulfanylmethyl]-4-bromo-3-chlorocyclopentyl]hept-5-enoate.
What is the SMILES notation for 2-hydroxyethyl 7-[(1S,2S)-2-[[3-(acetyloxymethyl)-5-chlorophenyl]sulfanylmethyl]-4-bromo-3-chlorocyclopentyl]hept-5-enoate?
The canonical SMILES for 2-hydroxyethyl 7-[(1S,2S)-2-[[3-(acetyloxymethyl)-5-chlorophenyl]sulfanylmethyl]-4-bromo-3-chlorocyclopentyl]hept-5-enoate is CC(=O)OCc1cc(Cl)cc(SC[C@H]2C(Cl)C(Br)C[C@@H]2CC=CCCCC(=O)OCCO)c1.
What is the InChIKey of 2-hydroxyethyl 7-[(1S,2S)-2-[[3-(acetyloxymethyl)-5-chlorophenyl]sulfanylmethyl]-4-bromo-3-chlorocyclopentyl]hept-5-enoate?
The InChIKey is LXVYFKBKWNUPII-QNVDVAKXSA-N. The full InChI is InChI=1S/C24H31BrCl2O5S/c1-16(29)32-14-17-10-19(26)13-20(11-17)33-15-21-18(12-22(25)24(21)27)6-4-2-3-5-7-23(30)31-9-8-28/h2,4,10-11,13,18,21-22,24,28H,3,5-9,12,14-15H2,1H3/t18-,21+,22?,24?/m0/s1.
What are the key properties of 2-hydroxyethyl 7-[(1S,2S)-2-[[3-(acetyloxymethyl)-5-chlorophenyl]sulfanylmethyl]-4-bromo-3-chlorocyclopentyl]hept-5-enoate?
2-hydroxyethyl 7-[(1S,2S)-2-[[3-(acetyloxymethyl)-5-chlorophenyl]sulfanylmethyl]-4-bromo-3-chlorocyclopentyl]hept-5-enoate has a molecular weight of 582.38 g/mol, XLogP of 6.15, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 7-[(1S,2S)-2-[[3-(acetyloxymethyl)-5-chlorophenyl]sulfanylmethyl]-4-bromo-3-chlorocyclopentyl]hept-5-enoate is sourced from PubChem (CID 123315310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).