methyl 4-[3-[(1S,2R,5R)-5-chloro-2-[(E)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3-oxocyclopentyl]-2-hydroxyphenyl]butanoate

C25H31ClO5 — CID 142875646

IUPACmethyl 4-[3-[(1S,2R,5R)-5-chloro-2-[(E)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3-oxocyclopentyl]-2-hydroxyphenyl]butanoate
SMILESCC#CCC(C)C(O)/C=C/[C@H]1C(=O)C[C@@H](Cl)[C@@H]1c1cccc(CCCC(=O)OC)c1O
InChIInChI=1S/C25H31ClO5/c1-4-5-8-16(2)21(27)14-13-18-22(28)15-20(26)24(18)19-11-6-9-17(25(19)30)10-7-12-23(29)31-3/h6,9,11,13-14,16,18,20-21,24,27,30H,7-8,10,12,15H2,1-3H3/b14-13+/t16?,18-,20+,21?,24-/m0/s1
InChIKeyFKQYCQPXVURSCU-OSKQNBBQSA-N
MW446.97 g/mol
LogP4.13
Rot. Bonds9

About methyl 4-[3-[(1S,2R,5R)-5-chloro-2-[(E)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3-oxocyclopentyl]-2-hydroxyphenyl]butanoate

methyl 4-[3-[(1S,2R,5R)-5-chloro-2-[(E)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3-oxocyclopentyl]-2-hydroxyphenyl]butanoate (PubChem CID 142875646) has the molecular formula C25H31ClO5 and a molecular weight of 446.97 g/mol. Its IUPAC name is methyl 4-[3-[(1S,2R,5R)-5-chloro-2-[(E)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3-oxocyclopentyl]-2-hydroxyphenyl]butanoate.

Molecular Properties

Compound Namemethyl 4-[3-[(1S,2R,5R)-5-chloro-2-[(E)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3-oxocyclopentyl]-2-hydroxyphenyl]butanoate
PubChem CID142875646
Molecular FormulaC25H31ClO5
Molecular Weight446.97 g/mol
Exact Mass446.19
IUPAC Namemethyl 4-[3-[(1S,2R,5R)-5-chloro-2-[(E)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3-oxocyclopentyl]-2-hydroxyphenyl]butanoate
SMILESCC#CCC(C)C(O)/C=C/[C@H]1C(=O)C[C@@H](Cl)[C@@H]1c1cccc(CCCC(=O)OC)c1O
InChIInChI=1S/C25H31ClO5/c1-4-5-8-16(2)21(27)14-13-18-22(28)15-20(26)24(18)19-11-6-9-17(25(19)30)10-7-12-23(29)31-3/h6,9,11,13-14,16,18,20-21,24,27,30H,7-8,10,12,15H2,1-3H3/b14-13+/t16?,18-,20+,21?,24-/m0/s1
InChIKeyFKQYCQPXVURSCU-OSKQNBBQSA-N
XLogP4.13
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.97
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[3-[(1S,2R,5R)-5-chloro-2-[(E)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3-oxocyclopentyl]-2-hydroxyphenyl]butanoate with MolForge

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Related Compounds

methyl 4-[(1R,2R,3aS,8bS)-2-hydroxy-1-[(E,3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate;methyl 4-[3-[(1S,2R,3R,5R)-5-chloro-3-hydroxy-2-[(E)-3-hydroxy-4-methyloct-1-en-6-ynyl]cyclopentyl]-2-hydroxyphenyl]butanoate
CID 159346941
ethane;methyl 4-[2-hydroxy-3-[(1S,3R)-3-hydroxy-2-[(E)-4-methyloct-1-en-6-ynyl]cyclopentyl]phenyl]butanoate
CID 145379590
4-[1-[(E)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoic acid
CID 168890024
2-nitrooxyethyl 4-[1-[(E)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate
CID 168890043
4-[(1R,2R,3aS,8bS)-1-[(E,3S,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2-methoxycarbonyloxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoic acid
CID 146579888
2-(2-nitrooxyacetyl)oxyethyl 4-[1-[(E)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate
CID 168890061
potassium 4-[(1R,2R,3aS,8bS)-2-hydroxy-1-[(E,3S,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate
CID 71515442
4-[(1R,2R,3aS,8bS)-2-hydroxy-1-[(E,3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoic acid;4-[(1R,2R,3aS,8bS)-2-hydroxy-1-[(E,3S,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoic acid;(2R)-2-acetyloxy-2-(2-chlorophenyl)acetic acid;deuterio(fluoro)methane;methyl 4-[(1R,2R,3aS,8bS)-2-hydroxy-1-[(E,3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate;methyl 4-[(1R,2R,3aS,8bS)-2-hydroxy-1-[(E,3S,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate
CID 159248429
4-[(1R,2R)-2-hydroxy-1-[(E,3S,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoic acid
CID 129238985
4-[(1S,2S,3aR,8bR)-2-hydroxy-1-[(E,3R,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoic acid
CID 101022181
4-[(1R,2R,3aS)-2-hydroxy-1-[(E,3S,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoic acid
CID 146426528
4-[(1R,2R,3aS,8bS)-2-hydroxy-1-[(3S,4R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]-N-propylbutanamide
CID 90945604

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[(1S,2R,5R)-5-chloro-2-[(E)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3-oxocyclopentyl]-2-hydroxyphenyl]butanoate?
The IUPAC name of methyl 4-[3-[(1S,2R,5R)-5-chloro-2-[(E)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3-oxocyclopentyl]-2-hydroxyphenyl]butanoate (CID 142875646) is methyl 4-[3-[(1S,2R,5R)-5-chloro-2-[(E)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3-oxocyclopentyl]-2-hydroxyphenyl]butanoate.
What is the SMILES notation for methyl 4-[3-[(1S,2R,5R)-5-chloro-2-[(E)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3-oxocyclopentyl]-2-hydroxyphenyl]butanoate?
The canonical SMILES for methyl 4-[3-[(1S,2R,5R)-5-chloro-2-[(E)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3-oxocyclopentyl]-2-hydroxyphenyl]butanoate is CC#CCC(C)C(O)/C=C/[C@H]1C(=O)C[C@@H](Cl)[C@@H]1c1cccc(CCCC(=O)OC)c1O.
What is the InChIKey of methyl 4-[3-[(1S,2R,5R)-5-chloro-2-[(E)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3-oxocyclopentyl]-2-hydroxyphenyl]butanoate?
The InChIKey is FKQYCQPXVURSCU-OSKQNBBQSA-N. The full InChI is InChI=1S/C25H31ClO5/c1-4-5-8-16(2)21(27)14-13-18-22(28)15-20(26)24(18)19-11-6-9-17(25(19)30)10-7-12-23(29)31-3/h6,9,11,13-14,16,18,20-21,24,27,30H,7-8,10,12,15H2,1-3H3/b14-13+/t16?,18-,20+,21?,24-/m0/s1.
What are the key properties of methyl 4-[3-[(1S,2R,5R)-5-chloro-2-[(E)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3-oxocyclopentyl]-2-hydroxyphenyl]butanoate?
methyl 4-[3-[(1S,2R,5R)-5-chloro-2-[(E)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3-oxocyclopentyl]-2-hydroxyphenyl]butanoate has a molecular weight of 446.97 g/mol, XLogP of 4.13, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[(1S,2R,5R)-5-chloro-2-[(E)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3-oxocyclopentyl]-2-hydroxyphenyl]butanoate is sourced from PubChem (CID 142875646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).