methyl 7-[(1R,4S,5R)-4-hydroxy-5-[(3S)-3-hydroxyhex-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate

C21H34O5 — CID 123795448

IUPACmethyl 7-[(1R,4S,5R)-4-hydroxy-5-[(3S)-3-hydroxyhex-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate
SMILESCCC[C@H](O)C=C[C@@H]1[C@@H](CC=CCCCC(=O)OC)C(=O)C(C)(C)[C@H]1O
InChIInChI=1S/C21H34O5/c1-5-10-15(22)13-14-17-16(19(24)21(2,3)20(17)25)11-8-6-7-9-12-18(23)26-4/h6,8,13-17,20,22,25H,5,7,9-12H2,1-4H3/t15-,16+,17+,20-/m0/s1
InChIKeyWWWQUUUMOSJJAR-XLSPSMHOSA-N
MW366.50 g/mol
LogP3.20
Rot. Bonds10

About methyl 7-[(1R,4S,5R)-4-hydroxy-5-[(3S)-3-hydroxyhex-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate

methyl 7-[(1R,4S,5R)-4-hydroxy-5-[(3S)-3-hydroxyhex-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate (PubChem CID 123795448) has the molecular formula C21H34O5 and a molecular weight of 366.50 g/mol. Its IUPAC name is methyl 7-[(1R,4S,5R)-4-hydroxy-5-[(3S)-3-hydroxyhex-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namemethyl 7-[(1R,4S,5R)-4-hydroxy-5-[(3S)-3-hydroxyhex-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate
PubChem CID123795448
Molecular FormulaC21H34O5
Molecular Weight366.50 g/mol
Exact Mass366.24
IUPAC Namemethyl 7-[(1R,4S,5R)-4-hydroxy-5-[(3S)-3-hydroxyhex-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate
SMILESCCC[C@H](O)C=C[C@@H]1[C@@H](CC=CCCCC(=O)OC)C(=O)C(C)(C)[C@H]1O
InChIInChI=1S/C21H34O5/c1-5-10-15(22)13-14-17-16(19(24)21(2,3)20(17)25)11-8-6-7-9-12-18(23)26-4/h6,8,13-17,20,22,25H,5,7,9-12H2,1-4H3/t15-,16+,17+,20-/m0/s1
InChIKeyWWWQUUUMOSJJAR-XLSPSMHOSA-N
XLogP3.20
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.50
LogP ≤ 53.20
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'}

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Related Compounds

methyl 7-[(1R,4S,5R)-4-hydroxy-5-[(3S)-3-hydroxyoct-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate
CID 67313123
(Z)-7-[(1R,4S,5R)-4-hydroxy-5-[(E)-3-hydroxyoct-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoic acid
CID 58351123
methyl 7-[3-hydroxy-2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]hept-5-enoate
CID 53394160
methyl (E)-7-[4-hydroxy-5-(3-hydroxyoctyl)-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate
CID 20771051
methyl 7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoate
CID 53393996
methyl 7-[(1R,2S)-3-hydroxy-2-(3-hydroxyoct-1-enyl)cyclopentyl]hept-5-enoate
CID 70464286
methyl (E)-7-[(1R,2S,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoate
CID 11921381
propan-2-yl 7-[(1R,4S,5R)-5-[(3R)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate
CID 67018014
propan-2-yl (Z)-7-[(1R,4S,5R)-5-[(E,3R)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate
CID 46928378
methyl 7-[3-hydroxy-2-(3-hydroxyhex-1-enyl)-5-oxocyclopentyl]heptanoate
CID 54463929
(Z)-7-[(1R,4S,5R)-4-hydroxy-5-[(E,3S)-3-hydroxy-5-naphthalen-2-ylpent-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoic acid
CID 11959403
formyl (Z)-7-[(1R,4S,5R)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate
CID 59738207

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1R,4S,5R)-4-hydroxy-5-[(3S)-3-hydroxyhex-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate?
The IUPAC name of methyl 7-[(1R,4S,5R)-4-hydroxy-5-[(3S)-3-hydroxyhex-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate (CID 123795448) is methyl 7-[(1R,4S,5R)-4-hydroxy-5-[(3S)-3-hydroxyhex-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate.
What is the SMILES notation for methyl 7-[(1R,4S,5R)-4-hydroxy-5-[(3S)-3-hydroxyhex-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate?
The canonical SMILES for methyl 7-[(1R,4S,5R)-4-hydroxy-5-[(3S)-3-hydroxyhex-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate is CCC[C@H](O)C=C[C@@H]1[C@@H](CC=CCCCC(=O)OC)C(=O)C(C)(C)[C@H]1O.
What is the InChIKey of methyl 7-[(1R,4S,5R)-4-hydroxy-5-[(3S)-3-hydroxyhex-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate?
The InChIKey is WWWQUUUMOSJJAR-XLSPSMHOSA-N. The full InChI is InChI=1S/C21H34O5/c1-5-10-15(22)13-14-17-16(19(24)21(2,3)20(17)25)11-8-6-7-9-12-18(23)26-4/h6,8,13-17,20,22,25H,5,7,9-12H2,1-4H3/t15-,16+,17+,20-/m0/s1.
What are the key properties of methyl 7-[(1R,4S,5R)-4-hydroxy-5-[(3S)-3-hydroxyhex-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate?
methyl 7-[(1R,4S,5R)-4-hydroxy-5-[(3S)-3-hydroxyhex-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate has a molecular weight of 366.50 g/mol, XLogP of 3.20, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1R,4S,5R)-4-hydroxy-5-[(3S)-3-hydroxyhex-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate is sourced from PubChem (CID 123795448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).