methyl (E)-7-[(1R,2R,3R,5S)-2-[(E,3S)-3-(3-ethylcyclopentyl)-3-(oxan-2-yloxy)prop-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-2-enoate

C33H54O7 — CID 70606698

IUPACmethyl (E)-7-[(1R,2R,3R,5S)-2-[(E,3S)-3-(3-ethylcyclopentyl)-3-(oxan-2-yloxy)prop-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-2-enoate
SMILESCCC1CCC([C@@H](/C=C/[C@@H]2[C@@H](CCCC/C=C/C(=O)OC)[C@@H](O)C[C@H]2OC2CCCCO2)OC2CCCCO2)C1
InChIInChI=1S/C33H54O7/c1-3-24-16-17-25(22-24)29(39-32-14-8-10-20-37-32)19-18-27-26(12-6-4-5-7-13-31(35)36-2)28(34)23-30(27)40-33-15-9-11-21-38-33/h7,13,18-19,24-30,32-34H,3-6,8-12,14-17,20-23H2,1-2H3/b13-7+,19-18+/t24?,25?,26-,27-,28+,29-,30-,32?,33?/m1/s1
InChIKeyVJTJSSHZZOBWJX-NFXDNMRYSA-N
MW562.79 g/mol
LogP6.48
Rot. Bonds14

About methyl (E)-7-[(1R,2R,3R,5S)-2-[(E,3S)-3-(3-ethylcyclopentyl)-3-(oxan-2-yloxy)prop-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-2-enoate

methyl (E)-7-[(1R,2R,3R,5S)-2-[(E,3S)-3-(3-ethylcyclopentyl)-3-(oxan-2-yloxy)prop-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-2-enoate (PubChem CID 70606698) has the molecular formula C33H54O7 and a molecular weight of 562.79 g/mol. Its IUPAC name is methyl (E)-7-[(1R,2R,3R,5S)-2-[(E,3S)-3-(3-ethylcyclopentyl)-3-(oxan-2-yloxy)prop-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-2-enoate.

Molecular Properties

Compound Namemethyl (E)-7-[(1R,2R,3R,5S)-2-[(E,3S)-3-(3-ethylcyclopentyl)-3-(oxan-2-yloxy)prop-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-2-enoate
PubChem CID70606698
Molecular FormulaC33H54O7
Molecular Weight562.79 g/mol
Exact Mass562.39
IUPAC Namemethyl (E)-7-[(1R,2R,3R,5S)-2-[(E,3S)-3-(3-ethylcyclopentyl)-3-(oxan-2-yloxy)prop-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-2-enoate
SMILESCCC1CCC([C@@H](/C=C/[C@@H]2[C@@H](CCCC/C=C/C(=O)OC)[C@@H](O)C[C@H]2OC2CCCCO2)OC2CCCCO2)C1
InChIInChI=1S/C33H54O7/c1-3-24-16-17-25(22-24)29(39-32-14-8-10-20-37-32)19-18-27-26(12-6-4-5-7-13-31(35)36-2)28(34)23-30(27)40-33-15-9-11-21-38-33/h7,13,18-19,24-30,32-34H,3-6,8-12,14-17,20-23H2,1-2H3/b13-7+,19-18+/t24?,25?,26-,27-,28+,29-,30-,32?,33?/m1/s1
InChIKeyVJTJSSHZZOBWJX-NFXDNMRYSA-N
XLogP6.48
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.79
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (E)-7-[(1R,2R,3R,5S)-2-[(E,3S)-3-(3-ethylcyclopentyl)-3-(oxan-2-yloxy)prop-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-2-enoate with MolForge

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Related Compounds

7-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[(3S)-3-(oxan-2-yloxy)-3-(3-propylcyclobutyl)prop-1-enyl]cyclopentyl]heptanoic acid
CID 22816533
(Z)-7-[(1R,2R,3R,5S)-3-hydroxy-5-(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)-3-(3-propylcyclopentyl)prop-1-enyl]cyclopentyl]hept-5-enal
CID 88728745
7-[(1R,2R,3R,5S)-2-[(E,3S)-3-[(1S,3S)-3-butylcyclopentyl]-3-(oxan-2-yloxy)prop-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]-6-oxoheptanoic acid
CID 70423512
(E)-7-[(1R,2R,3R,5S)-2-[(E,3R)-3-(1-butylcyclobutyl)-3-(oxan-2-yloxy)prop-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-2-enoic acid
CID 70566987
methyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-(oxan-2-yloxy)-3-(3-propylcyclopentyl)prop-1-enyl]cyclopentyl]hept-5-enoate
CID 70478990
(Z)-7-[(1R,2R,5S)-3,5-dihydroxy-2-[(E)-3-(oxan-2-yloxy)-3-(3-propylcyclopentyl)prop-1-enyl]cyclopentyl]hept-5-enoic acid
CID 70512039
1-[(1R,2R,3R,5S)-2-[(3S)-3-cyclopentyl-3-(oxan-2-yloxy)prop-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]-7-(oxan-2-yloxy)heptan-2-one
CID 22827804
7-[(1R,2R,5S)-5-(oxan-2-yloxy)-2-[(3S)-3-(oxan-2-yloxy)-3-(3-propylcyclopentyl)prop-1-enyl]-3-oxocyclopentyl]hepta-2,5-dienoic acid
CID 56617019
methyl (E,11R)-11-(oxan-2-yloxy)dodec-2-enoate
CID 10638872
7-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hept-5-enyl N-methylcarbamate
CID 57146715
7-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[(1E,3S)-4,4,7-trimethyl-3-(oxan-2-yloxy)octa-1,6-dienyl]cyclopentyl]heptanoic acid
CID 13273338
7-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[(1E,3R)-4,4,7-trimethyl-3-(oxan-2-yloxy)octa-1,6-dienyl]cyclopentyl]heptanoic acid
CID 13273339

Frequently Asked Questions

What is the IUPAC name of methyl (E)-7-[(1R,2R,3R,5S)-2-[(E,3S)-3-(3-ethylcyclopentyl)-3-(oxan-2-yloxy)prop-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-2-enoate?
The IUPAC name of methyl (E)-7-[(1R,2R,3R,5S)-2-[(E,3S)-3-(3-ethylcyclopentyl)-3-(oxan-2-yloxy)prop-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-2-enoate (CID 70606698) is methyl (E)-7-[(1R,2R,3R,5S)-2-[(E,3S)-3-(3-ethylcyclopentyl)-3-(oxan-2-yloxy)prop-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-2-enoate.
What is the SMILES notation for methyl (E)-7-[(1R,2R,3R,5S)-2-[(E,3S)-3-(3-ethylcyclopentyl)-3-(oxan-2-yloxy)prop-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-2-enoate?
The canonical SMILES for methyl (E)-7-[(1R,2R,3R,5S)-2-[(E,3S)-3-(3-ethylcyclopentyl)-3-(oxan-2-yloxy)prop-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-2-enoate is CCC1CCC([C@@H](/C=C/[C@@H]2[C@@H](CCCC/C=C/C(=O)OC)[C@@H](O)C[C@H]2OC2CCCCO2)OC2CCCCO2)C1.
What is the InChIKey of methyl (E)-7-[(1R,2R,3R,5S)-2-[(E,3S)-3-(3-ethylcyclopentyl)-3-(oxan-2-yloxy)prop-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-2-enoate?
The InChIKey is VJTJSSHZZOBWJX-NFXDNMRYSA-N. The full InChI is InChI=1S/C33H54O7/c1-3-24-16-17-25(22-24)29(39-32-14-8-10-20-37-32)19-18-27-26(12-6-4-5-7-13-31(35)36-2)28(34)23-30(27)40-33-15-9-11-21-38-33/h7,13,18-19,24-30,32-34H,3-6,8-12,14-17,20-23H2,1-2H3/b13-7+,19-18+/t24?,25?,26-,27-,28+,29-,30-,32?,33?/m1/s1.
What are the key properties of methyl (E)-7-[(1R,2R,3R,5S)-2-[(E,3S)-3-(3-ethylcyclopentyl)-3-(oxan-2-yloxy)prop-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-2-enoate?
methyl (E)-7-[(1R,2R,3R,5S)-2-[(E,3S)-3-(3-ethylcyclopentyl)-3-(oxan-2-yloxy)prop-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-2-enoate has a molecular weight of 562.79 g/mol, XLogP of 6.48, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-7-[(1R,2R,3R,5S)-2-[(E,3S)-3-(3-ethylcyclopentyl)-3-(oxan-2-yloxy)prop-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-2-enoate is sourced from PubChem (CID 70606698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).