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

C33H56O7 — CID 13273338

IUPAC7-[(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
SMILESCC(C)=CCC(C)(C)[C@H](/C=C/[C@@H]1[C@@H](CCCCCCC(=O)O)[C@@H](O)C[C@H]1OC1CCCCO1)OC1CCCCO1
InChIInChI=1S/C33H56O7/c1-24(2)19-20-33(3,4)29(40-32-16-10-12-22-38-32)18-17-26-25(13-7-5-6-8-14-30(35)36)27(34)23-28(26)39-31-15-9-11-21-37-31/h17-19,25-29,31-32,34H,5-16,20-23H2,1-4H3,(H,35,36)/b18-17+/t25-,26-,27+,28-,29+,31?,32?/m1/s1
InChIKeyXDZOXCZEIBPZHK-JOTIUOOJSA-N
MW564.80 g/mol
LogP7.17
Rot. Bonds16

About 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

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 (PubChem CID 13273338) has the molecular formula C33H56O7 and a molecular weight of 564.80 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[(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
PubChem CID13273338
Molecular FormulaC33H56O7
Molecular Weight564.80 g/mol
Exact Mass564.40
IUPAC Name7-[(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
SMILESCC(C)=CCC(C)(C)[C@H](/C=C/[C@@H]1[C@@H](CCCCCCC(=O)O)[C@@H](O)C[C@H]1OC1CCCCO1)OC1CCCCO1
InChIInChI=1S/C33H56O7/c1-24(2)19-20-33(3,4)29(40-32-16-10-12-22-38-32)18-17-26-25(13-7-5-6-8-14-30(35)36)27(34)23-28(26)39-31-15-9-11-21-37-31/h17-19,25-29,31-32,34H,5-16,20-23H2,1-4H3,(H,35,36)/b18-17+/t25-,26-,27+,28-,29+,31?,32?/m1/s1
InChIKeyXDZOXCZEIBPZHK-JOTIUOOJSA-N
XLogP7.17
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.80
LogP ≤ 57.17
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'}

Analyze 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 with MolForge

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Related Compounds

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)-5-hydroxy-3-(oxan-2-yloxy)-2-[(3S)-3-(oxan-2-yloxy)-3-(3-propylcyclobutyl)prop-1-enyl]cyclopentyl]heptanoic acid
CID 22816533
(3aR,4R,5R,6aS)-5-(oxan-2-yloxy)-4-[(3R)-4,4,7-trimethyl-3-(oxan-2-yloxy)octa-1,6-dienyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 56625627
7-[(1R,2R,3R,5S)-2-(4,4-difluoro-3-hydroxyoct-1-enyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]heptanoic acid
CID 90964614
7-[(1S,2S,3S,5R)-2-(7-chloro-3-oxohept-1-enyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]heptanoic acid
CID 70633708
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
7-[(1R,2R,3R,5S)-5-hydroxy-2-[(E,3S)-4-methyl-3-(oxan-2-yloxy)oct-1-en-6-ynyl]-3-(oxan-2-yloxy)cyclopentyl]-6-oxoheptanoic acid
CID 86744832
7-[(2R,3R,5S)-2-(4,4-difluoro-7-methyl-3-oxooctyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]heptanoic acid
CID 162547036
(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
(Z)-7-[(1R,2R,3R,5R)-5-hydroxy-3-(oxan-2-yloxy)-2-[(E,3R)-3-(oxan-2-yloxy)-4-phenoxybut-1-enyl]cyclopentyl]hept-5-enoic acid
CID 67859580
(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
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)=CCC(C)(C)[C@H](/C=C/[C@@H]1[C@@H](CCCCCCC(=O)O)[C@@H](O)C[C@H]1OC1CCCCO1)OC1CCCCO1.
What is the InChIKey of 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?
The InChIKey is XDZOXCZEIBPZHK-JOTIUOOJSA-N. The full InChI is InChI=1S/C33H56O7/c1-24(2)19-20-33(3,4)29(40-32-16-10-12-22-38-32)18-17-26-25(13-7-5-6-8-14-30(35)36)27(34)23-28(26)39-31-15-9-11-21-37-31/h17-19,25-29,31-32,34H,5-16,20-23H2,1-4H3,(H,35,36)/b18-17+/t25-,26-,27+,28-,29+,31?,32?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 564.80 g/mol, XLogP of 7.17, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 13273338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).