(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

C33H54O7 — CID 70566987

IUPAC(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
SMILESCCCCC1([C@@H](/C=C/[C@@H]2[C@@H](CCCC/C=C/C(=O)O)[C@@H](O)C[C@H]2OC2CCCCO2)OC2CCCCO2)CCC1
InChIInChI=1S/C33H54O7/c1-2-3-19-33(20-12-21-33)29(40-32-16-9-11-23-38-32)18-17-26-25(13-6-4-5-7-14-30(35)36)27(34)24-28(26)39-31-15-8-10-22-37-31/h7,14,17-18,25-29,31-32,34H,2-6,8-13,15-16,19-24H2,1H3,(H,35,36)/b14-7+,18-17+/t25-,26-,27+,28-,29-,31?,32?/m1/s1
InChIKeyNYXSXURWFGANPD-QMDUHXFWSA-N
MW562.79 g/mol
LogP6.92
Rot. Bonds16

About (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

(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 (PubChem CID 70566987) has the molecular formula C33H54O7 and a molecular weight of 562.79 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID70566987
Molecular FormulaC33H54O7
Molecular Weight562.79 g/mol
Exact Mass562.39
IUPAC Name(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
SMILESCCCCC1([C@@H](/C=C/[C@@H]2[C@@H](CCCC/C=C/C(=O)O)[C@@H](O)C[C@H]2OC2CCCCO2)OC2CCCCO2)CCC1
InChIInChI=1S/C33H54O7/c1-2-3-19-33(20-12-21-33)29(40-32-16-9-11-23-38-32)18-17-26-25(13-6-4-5-7-14-30(35)36)27(34)24-28(26)39-31-15-8-10-22-37-31/h7,14,17-18,25-29,31-32,34H,2-6,8-13,15-16,19-24H2,1H3,(H,35,36)/b14-7+,18-17+/t25-,26-,27+,28-,29-,31?,32?/m1/s1
InChIKeyNYXSXURWFGANPD-QMDUHXFWSA-N
XLogP6.92
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.79
LogP ≤ 56.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

methyl (Z)-7-[(1R,2R,3R,5R)-2-[(E,3R)-3-(1-butylcyclobutyl)-3-(oxan-2-yloxy)prop-1-enyl]-5-formyloxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
CID 88735860
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
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
(E)-7-[(1R,2S,3R,5S)-2-(hydroxymethyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]hept-2-enoic acid
CID 22807252
(Z)-7-[(1R,2R,3R,5S)-2-[(E,3S)-3-deuterio-3-(oxan-2-yloxy)oct-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid
CID 88768472
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
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
(Z)-7-[(1R,2R,3R,5S)-5-hydroxy-2-[(E)-oct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid
CID 15199063
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
(3R)-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluorodec-1-enyl]-2-octyl-4-(oxan-2-yloxy)cyclopentan-1-ol
CID 59958193
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-methylsulfonylcarbamate
CID 57266860

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCC1([C@@H](/C=C/[C@@H]2[C@@H](CCCC/C=C/C(=O)O)[C@@H](O)C[C@H]2OC2CCCCO2)OC2CCCCO2)CCC1.
What is the InChIKey of (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?
The InChIKey is NYXSXURWFGANPD-QMDUHXFWSA-N. The full InChI is InChI=1S/C33H54O7/c1-2-3-19-33(20-12-21-33)29(40-32-16-9-11-23-38-32)18-17-26-25(13-6-4-5-7-14-30(35)36)27(34)24-28(26)39-31-15-8-10-22-37-31/h7,14,17-18,25-29,31-32,34H,2-6,8-13,15-16,19-24H2,1H3,(H,35,36)/b14-7+,18-17+/t25-,26-,27+,28-,29-,31?,32?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 562.79 g/mol, XLogP of 6.92, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 70566987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).