methyl 7-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]cyclopentyl]hept-4-enoate

C23H39ClO4 — CID 54275265

IUPACmethyl 7-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]cyclopentyl]hept-4-enoate
SMILESCCCCC(C)(C)[C@H](O)C=C[C@@H]1[C@@H](CCC=CCCC(=O)OC)[C@H](Cl)C[C@H]1O
InChIInChI=1S/C23H39ClO4/c1-5-6-15-23(2,3)21(26)14-13-18-17(19(24)16-20(18)25)11-9-7-8-10-12-22(27)28-4/h7-8,13-14,17-21,25-26H,5-6,9-12,15-16H2,1-4H3/t17-,18-,19-,20-,21-/m1/s1
InChIKeyRMYRTUMXUPQULV-PFAUGDHASA-N
MW415.01 g/mol
LogP5.01
Rot. Bonds12

About methyl 7-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]cyclopentyl]hept-4-enoate

methyl 7-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]cyclopentyl]hept-4-enoate (PubChem CID 54275265) has the molecular formula C23H39ClO4 and a molecular weight of 415.01 g/mol. Its IUPAC name is methyl 7-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]cyclopentyl]hept-4-enoate.

Molecular Properties

Compound Namemethyl 7-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]cyclopentyl]hept-4-enoate
PubChem CID54275265
Molecular FormulaC23H39ClO4
Molecular Weight415.01 g/mol
Exact Mass414.25
IUPAC Namemethyl 7-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]cyclopentyl]hept-4-enoate
SMILESCCCCC(C)(C)[C@H](O)C=C[C@@H]1[C@@H](CCC=CCCC(=O)OC)[C@H](Cl)C[C@H]1O
InChIInChI=1S/C23H39ClO4/c1-5-6-15-23(2,3)21(26)14-13-18-17(19(24)16-20(18)25)11-9-7-8-10-12-22(27)28-4/h7-8,13-14,17-21,25-26H,5-6,9-12,15-16H2,1-4H3/t17-,18-,19-,20-,21-/m1/s1
InChIKeyRMYRTUMXUPQULV-PFAUGDHASA-N
XLogP5.01
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.01
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 7-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]cyclopentyl]hept-4-enoate with MolForge

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Launch Full Analysis

Related Compounds

methyl (Z)-7-[(1R,2R,3R,5S)-5-acetylsulfanyl-3-hydroxy-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]cyclopentyl]hept-5-enoate
CID 88734730
(Z)-7-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]cyclopentyl]hept-5-enoic acid;methanesulfonamide
CID 67859583
4-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]cyclopentyl]hept-5-enoxy]-4-oxobutanoic acid
CID 57061864
methyl (5Z)-5-[(3R,3aR,4R,5R,6aS)-3-fluoro-5-hydroxy-4-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoate
CID 70436131
methyl (E)-5-[(2R,3aR,4R,5R,6aR)-4-[(E,3R)-4,4-difluoro-3-hydroxyoct-1-enyl]-3-fluoro-5-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pent-4-enoate
CID 70489371
methyl (E)-7-[(1R,2S,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoate
CID 11921381
methyl (E)-7-[(1R,2R,3R)-3-hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-2-enoate
CID 134715739
methyl (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,4R)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]hept-4-enoate
CID 76959920
(5Z)-5-[(3R,3aR,4R,5R,6aS)-3-fluoro-5-hydroxy-4-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid
CID 70434968
(E)-7-[(1R,3R)-3-hydroxy-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-methylidenecyclopentyl]hept-5-enoic acid
CID 6540472
7-[(1R,2R)-3-hydroxy-2-(3-hydroxy-4,4-dimethyloct-1-enyl)-5-methylidenecyclopentyl]hept-5-enoic acid
CID 54438538
methyl 7-[(1R,2R,3R,5R)-5-fluoro-2-[(3R)-4-fluoro-3-hydroxyoct-1-enyl]-3-hydroxycyclopentyl]hept-5-enoate
CID 54178330

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]cyclopentyl]hept-4-enoate?
The IUPAC name of methyl 7-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]cyclopentyl]hept-4-enoate (CID 54275265) is methyl 7-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]cyclopentyl]hept-4-enoate.
What is the SMILES notation for methyl 7-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]cyclopentyl]hept-4-enoate?
The canonical SMILES for methyl 7-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]cyclopentyl]hept-4-enoate is CCCCC(C)(C)[C@H](O)C=C[C@@H]1[C@@H](CCC=CCCC(=O)OC)[C@H](Cl)C[C@H]1O.
What is the InChIKey of methyl 7-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]cyclopentyl]hept-4-enoate?
The InChIKey is RMYRTUMXUPQULV-PFAUGDHASA-N. The full InChI is InChI=1S/C23H39ClO4/c1-5-6-15-23(2,3)21(26)14-13-18-17(19(24)16-20(18)25)11-9-7-8-10-12-22(27)28-4/h7-8,13-14,17-21,25-26H,5-6,9-12,15-16H2,1-4H3/t17-,18-,19-,20-,21-/m1/s1.
What are the key properties of methyl 7-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]cyclopentyl]hept-4-enoate?
methyl 7-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]cyclopentyl]hept-4-enoate has a molecular weight of 415.01 g/mol, XLogP of 5.01, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]cyclopentyl]hept-4-enoate is sourced from PubChem (CID 54275265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).