methyl (Z)-7-[(1R,2R,3R,5R)-5-chloro-2-[(E)-3-hydroxy-4-[3-(methoxymethyl)-4-(oxan-2-yloxy)phenyl]but-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate

C35H51ClO8 — CID 70016981

IUPACmethyl (Z)-7-[(1R,2R,3R,5R)-5-chloro-2-[(E)-3-hydroxy-4-[3-(methoxymethyl)-4-(oxan-2-yloxy)phenyl]but-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
SMILESCOCc1cc(CC(O)/C=C/[C@@H]2[C@@H](C/C=C\CCCC(=O)OC)[C@H](Cl)C[C@H]2OC2CCCCO2)ccc1OC1CCCCO1
InChIInChI=1S/C35H51ClO8/c1-39-24-26-21-25(15-18-31(26)43-34-13-7-9-19-41-34)22-27(37)16-17-29-28(11-5-3-4-6-12-33(38)40-2)30(36)23-32(29)44-35-14-8-10-20-42-35/h3,5,15-18,21,27-30,32,34-35,37H,4,6-14,19-20,22-24H2,1-2H3/b5-3-,17-16+/t27?,28-,29-,30-,32-,34?,35?/m1/s1
InChIKeyKSBPNXFMCNFDMN-ADPJYARASA-N
MW635.24 g/mol
LogP6.64
Rot. Bonds16

About methyl (Z)-7-[(1R,2R,3R,5R)-5-chloro-2-[(E)-3-hydroxy-4-[3-(methoxymethyl)-4-(oxan-2-yloxy)phenyl]but-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate

methyl (Z)-7-[(1R,2R,3R,5R)-5-chloro-2-[(E)-3-hydroxy-4-[3-(methoxymethyl)-4-(oxan-2-yloxy)phenyl]but-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate (PubChem CID 70016981) has the molecular formula C35H51ClO8 and a molecular weight of 635.24 g/mol. Its IUPAC name is methyl (Z)-7-[(1R,2R,3R,5R)-5-chloro-2-[(E)-3-hydroxy-4-[3-(methoxymethyl)-4-(oxan-2-yloxy)phenyl]but-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namemethyl (Z)-7-[(1R,2R,3R,5R)-5-chloro-2-[(E)-3-hydroxy-4-[3-(methoxymethyl)-4-(oxan-2-yloxy)phenyl]but-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
PubChem CID70016981
Molecular FormulaC35H51ClO8
Molecular Weight635.24 g/mol
Exact Mass634.33
IUPAC Namemethyl (Z)-7-[(1R,2R,3R,5R)-5-chloro-2-[(E)-3-hydroxy-4-[3-(methoxymethyl)-4-(oxan-2-yloxy)phenyl]but-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
SMILESCOCc1cc(CC(O)/C=C/[C@@H]2[C@@H](C/C=C\CCCC(=O)OC)[C@H](Cl)C[C@H]2OC2CCCCO2)ccc1OC1CCCCO1
InChIInChI=1S/C35H51ClO8/c1-39-24-26-21-25(15-18-31(26)43-34-13-7-9-19-41-34)22-27(37)16-17-29-28(11-5-3-4-6-12-33(38)40-2)30(36)23-32(29)44-35-14-8-10-20-42-35/h3,5,15-18,21,27-30,32,34-35,37H,4,6-14,19-20,22-24H2,1-2H3/b5-3-,17-16+/t27?,28-,29-,30-,32-,34?,35?/m1/s1
InChIKeyKSBPNXFMCNFDMN-ADPJYARASA-N
XLogP6.64
TPSA92.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.24
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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'}

Analyze methyl (Z)-7-[(1R,2R,3R,5R)-5-chloro-2-[(E)-3-hydroxy-4-[3-(methoxymethyl)-4-(oxan-2-yloxy)phenyl]but-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate with MolForge

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Launch Full Analysis

Related Compounds

(E)-7-[(1R,2R,3R,5R)-5-chloro-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid
CID 68937871
methyl (Z)-7-[(1R,2R,3R,5R)-5-chloro-2-[(E)-3-methyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
CID 139626843
methyl (Z)-7-[(1R,2R,3R,5S)-5-hydroxy-2-[(E,3S,5S)-3-hydroxy-5-methyldec-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
CID 70578013
[(1R,2R,3R,4S)-3-[(Z)-7-methoxy-7-oxohept-2-enyl]-4-(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)-4-phenylbut-1-enyl]cyclopentyl] benzoate
CID 70480196
(Z)-7-[(1R,2S,3R,5S)-5-chloro-2-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid
CID 68771117
methyl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
CID 11813017
methyl (Z)-7-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-en-6-ynyl]cyclopentyl]hept-5-enoate
CID 70548451
(E)-7-[(1R,2R,3R,5R)-5-chloro-2-formyl-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid
CID 87567584
methyl (Z)-7-[(1R,2R,3R,5R)-5-hydroxy-2-[(E,3S)-4-methyl-3-(oxan-2-yloxy)oct-1-en-6-ynyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
CID 70550373
methyl 7-[(1R,2R,3R,5S)-5-bromo-2-[(3S)-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
CID 56615098
7-[(1R,2R,3R,5R)-5-chloro-2-[4,7-dimethyl-3-(oxan-2-yloxy)octa-1,6-dienyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid
CID 56998868
methyl 7-[(1R,2R,3R,5S)-2-(3,3-difluorooct-1-enyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
CID 68865978

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-7-[(1R,2R,3R,5R)-5-chloro-2-[(E)-3-hydroxy-4-[3-(methoxymethyl)-4-(oxan-2-yloxy)phenyl]but-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate?
The IUPAC name of methyl (Z)-7-[(1R,2R,3R,5R)-5-chloro-2-[(E)-3-hydroxy-4-[3-(methoxymethyl)-4-(oxan-2-yloxy)phenyl]but-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate (CID 70016981) is methyl (Z)-7-[(1R,2R,3R,5R)-5-chloro-2-[(E)-3-hydroxy-4-[3-(methoxymethyl)-4-(oxan-2-yloxy)phenyl]but-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate.
What is the SMILES notation for methyl (Z)-7-[(1R,2R,3R,5R)-5-chloro-2-[(E)-3-hydroxy-4-[3-(methoxymethyl)-4-(oxan-2-yloxy)phenyl]but-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate?
The canonical SMILES for methyl (Z)-7-[(1R,2R,3R,5R)-5-chloro-2-[(E)-3-hydroxy-4-[3-(methoxymethyl)-4-(oxan-2-yloxy)phenyl]but-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate is COCc1cc(CC(O)/C=C/[C@@H]2[C@@H](C/C=C\CCCC(=O)OC)[C@H](Cl)C[C@H]2OC2CCCCO2)ccc1OC1CCCCO1.
What is the InChIKey of methyl (Z)-7-[(1R,2R,3R,5R)-5-chloro-2-[(E)-3-hydroxy-4-[3-(methoxymethyl)-4-(oxan-2-yloxy)phenyl]but-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate?
The InChIKey is KSBPNXFMCNFDMN-ADPJYARASA-N. The full InChI is InChI=1S/C35H51ClO8/c1-39-24-26-21-25(15-18-31(26)43-34-13-7-9-19-41-34)22-27(37)16-17-29-28(11-5-3-4-6-12-33(38)40-2)30(36)23-32(29)44-35-14-8-10-20-42-35/h3,5,15-18,21,27-30,32,34-35,37H,4,6-14,19-20,22-24H2,1-2H3/b5-3-,17-16+/t27?,28-,29-,30-,32-,34?,35?/m1/s1.
What are the key properties of methyl (Z)-7-[(1R,2R,3R,5R)-5-chloro-2-[(E)-3-hydroxy-4-[3-(methoxymethyl)-4-(oxan-2-yloxy)phenyl]but-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate?
methyl (Z)-7-[(1R,2R,3R,5R)-5-chloro-2-[(E)-3-hydroxy-4-[3-(methoxymethyl)-4-(oxan-2-yloxy)phenyl]but-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate has a molecular weight of 635.24 g/mol, XLogP of 6.64, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-7-[(1R,2R,3R,5R)-5-chloro-2-[(E)-3-hydroxy-4-[3-(methoxymethyl)-4-(oxan-2-yloxy)phenyl]but-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate is sourced from PubChem (CID 70016981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).