propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-propan-2-yloxycyclopentyl]hept-5-enoate

C26H46O5 — CID 90141838

IUPACpropan-2-yl (Z)-7-[(1R,2R,3R,5S)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-propan-2-yloxycyclopentyl]hept-5-enoate
SMILESCCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)OC(C)C)[C@@H](OC(C)C)C[C@H]1O
InChIInChI=1S/C26H46O5/c1-6-7-10-13-21(27)16-17-22-23(25(18-24(22)28)30-19(2)3)14-11-8-9-12-15-26(29)31-20(4)5/h8,11,16-17,19-25,27-28H,6-7,9-10,12-15,18H2,1-5H3/b11-8-,17-16+/t21-,22+,23+,24+,25-/m0/s1
InChIKeyUUFHALHTHUIQFF-WNOWVGKSSA-N
MW438.65 g/mol
LogP5.34
Rot. Bonds15

About propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-propan-2-yloxycyclopentyl]hept-5-enoate

propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-propan-2-yloxycyclopentyl]hept-5-enoate (PubChem CID 90141838) has the molecular formula C26H46O5 and a molecular weight of 438.65 g/mol. Its IUPAC name is propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-propan-2-yloxycyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namepropan-2-yl (Z)-7-[(1R,2R,3R,5S)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-propan-2-yloxycyclopentyl]hept-5-enoate
PubChem CID90141838
Molecular FormulaC26H46O5
Molecular Weight438.65 g/mol
Exact Mass438.33
IUPAC Namepropan-2-yl (Z)-7-[(1R,2R,3R,5S)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-propan-2-yloxycyclopentyl]hept-5-enoate
SMILESCCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)OC(C)C)[C@@H](OC(C)C)C[C@H]1O
InChIInChI=1S/C26H46O5/c1-6-7-10-13-21(27)16-17-22-23(25(18-24(22)28)30-19(2)3)14-11-8-9-12-15-26(29)31-20(4)5/h8,11,16-17,19-25,27-28H,6-7,9-10,12-15,18H2,1-5H3/b11-8-,17-16+/t21-,22+,23+,24+,25-/m0/s1
InChIKeyUUFHALHTHUIQFF-WNOWVGKSSA-N
XLogP5.34
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.65
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-7-[(1R,2S,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoate
CID 11921381
[(2S)-1-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxy-3-hydroxypropan-2-yl] icosanoate
CID 157004399
7-[(1R,2R,3R,5R)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 134688226
(E)-7-[(1S,2R,3R,5R)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 171042160
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 67853576
(E)-7-[(1R,2R,3R,5R)-3,5-dihydroxy-2-[(E)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 22795415
(E)-7-[(1R,2R,3S,5S)-3,5-dihydroxy-2-[(E)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 133126547
(Z)-7-[(1R,2S,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 10522105
(Z)-7-[(1S,2S,3R,5R)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 139593376
7-[(1R,2R)-3,5-dihydroxy-2-(3-hydroxyoct-1-enyl)cyclopentyl]hept-5-enoic acid
CID 54213053
[(2S)-2-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxy-3-hydroxypropyl] 12-methyltridecanoate
CID 157006892
[(2S)-2-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxy-3-hydroxypropyl] 20-methylhenicosanoate
CID 157008553

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-propan-2-yloxycyclopentyl]hept-5-enoate?
The IUPAC name of propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-propan-2-yloxycyclopentyl]hept-5-enoate (CID 90141838) is propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-propan-2-yloxycyclopentyl]hept-5-enoate.
What is the SMILES notation for propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-propan-2-yloxycyclopentyl]hept-5-enoate?
The canonical SMILES for propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-propan-2-yloxycyclopentyl]hept-5-enoate is CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)OC(C)C)[C@@H](OC(C)C)C[C@H]1O.
What is the InChIKey of propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-propan-2-yloxycyclopentyl]hept-5-enoate?
The InChIKey is UUFHALHTHUIQFF-WNOWVGKSSA-N. The full InChI is InChI=1S/C26H46O5/c1-6-7-10-13-21(27)16-17-22-23(25(18-24(22)28)30-19(2)3)14-11-8-9-12-15-26(29)31-20(4)5/h8,11,16-17,19-25,27-28H,6-7,9-10,12-15,18H2,1-5H3/b11-8-,17-16+/t21-,22+,23+,24+,25-/m0/s1.
What are the key properties of propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-propan-2-yloxycyclopentyl]hept-5-enoate?
propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-propan-2-yloxycyclopentyl]hept-5-enoate has a molecular weight of 438.65 g/mol, XLogP of 5.34, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-propan-2-yloxycyclopentyl]hept-5-enoate is sourced from PubChem (CID 90141838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).