(4Z,7Z,10Z)-12-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxypent-1-enyl]cyclopentyl]dodeca-4,7,10-trienoic acid

C22H34O5 — CID 131840456

IUPAC(4Z,7Z,10Z)-12-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxypent-1-enyl]cyclopentyl]dodeca-4,7,10-trienoic acid
SMILESCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\C/C=C\C/C=C\CCC(=O)O)[C@@H](O)C[C@H]1O
InChIInChI=1S/C22H34O5/c1-2-17(23)14-15-19-18(20(24)16-21(19)25)12-10-8-6-4-3-5-7-9-11-13-22(26)27/h3-4,7-10,14-15,17-21,23-25H,2,5-6,11-13,16H2,1H3,(H,26,27)/b4-3-,9-7-,10-8-,15-14+/t17-,18+,19+,20-,21+/m0/s1
InChIKeyCJWASNYUTHNACM-UZOWYCTPSA-N
MW378.51 g/mol
LogP3.38
Rot. Bonds12

About (4Z,7Z,10Z)-12-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxypent-1-enyl]cyclopentyl]dodeca-4,7,10-trienoic acid

(4Z,7Z,10Z)-12-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxypent-1-enyl]cyclopentyl]dodeca-4,7,10-trienoic acid (PubChem CID 131840456) has the molecular formula C22H34O5 and a molecular weight of 378.51 g/mol. Its IUPAC name is (4Z,7Z,10Z)-12-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxypent-1-enyl]cyclopentyl]dodeca-4,7,10-trienoic acid.

Molecular Properties

Compound Name(4Z,7Z,10Z)-12-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxypent-1-enyl]cyclopentyl]dodeca-4,7,10-trienoic acid
PubChem CID131840456
Molecular FormulaC22H34O5
Molecular Weight378.51 g/mol
Exact Mass378.24
IUPAC Name(4Z,7Z,10Z)-12-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxypent-1-enyl]cyclopentyl]dodeca-4,7,10-trienoic acid
SMILESCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\C/C=C\C/C=C\CCC(=O)O)[C@@H](O)C[C@H]1O
InChIInChI=1S/C22H34O5/c1-2-17(23)14-15-19-18(20(24)16-21(19)25)12-10-8-6-4-3-5-7-9-11-13-22(26)27/h3-4,7-10,14-15,17-21,23-25H,2,5-6,11-13,16H2,1H3,(H,26,27)/b4-3-,9-7-,10-8-,15-14+/t17-,18+,19+,20-,21+/m0/s1
InChIKeyCJWASNYUTHNACM-UZOWYCTPSA-N
XLogP3.38
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.51
LogP ≤ 53.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4Z,7Z,10Z)-12-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxypent-1-enyl]cyclopentyl]dodeca-4,7,10-trienoic acid with MolForge

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Related Compounds

(4Z,7R,8E)-9-[(1R,2S,3R,5S)-3,5-dihydroxy-2-[(2Z,5Z)-octa-2,5-dienyl]cyclopentyl]-7-hydroxynona-4,8-dienoic acid
CID 131840356
(4Z,7S,8E)-9-[(1R,2R,3S,5R)-3,5-dihydroxy-2-[(2Z,5Z)-octa-2,5-dienyl]cyclopentyl]-7-hydroxynona-4,8-dienoic acid
CID 131840361
(4Z,7Z,10Z,13R,14E)-15-[(1S,2S,3R,5S)-2-ethyl-3,5-dihydroxycyclopentyl]-13-hydroxypentadeca-4,7,10,14-tetraenoic acid
CID 131840404
(E,5S)-7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(2E,5E)-octa-2,5-dienyl]cyclopentyl]-5-hydroxyhept-6-enoic acid
CID 100949768
(E,5S)-7-[(1R,2R,3S,5R)-3,5-dihydroxy-2-[(Z)-oct-2-enyl]cyclopentyl]-5-hydroxyhept-6-enoic acid
CID 26250241
(E)-7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(Z)-oct-2-enyl]cyclopentyl]-5-hydroxyhept-6-enoic acid
CID 42607309
(E)-7-[(1S,2R,3R,5R)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 171042160
7-[(1R,2R,3R,5R)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 134688226
(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
(E)-7-[(1S,2S,3S,5R)-3,5-dihydroxy-2-[(1E,3R,5E)-3-hydroxyocta-1,5-dienyl]cyclopentyl]hept-5-enoic acid
CID 124586049

Frequently Asked Questions

What is the IUPAC name of (4Z,7Z,10Z)-12-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxypent-1-enyl]cyclopentyl]dodeca-4,7,10-trienoic acid?
The IUPAC name of (4Z,7Z,10Z)-12-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxypent-1-enyl]cyclopentyl]dodeca-4,7,10-trienoic acid (CID 131840456) is (4Z,7Z,10Z)-12-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxypent-1-enyl]cyclopentyl]dodeca-4,7,10-trienoic acid.
What is the SMILES notation for (4Z,7Z,10Z)-12-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxypent-1-enyl]cyclopentyl]dodeca-4,7,10-trienoic acid?
The canonical SMILES for (4Z,7Z,10Z)-12-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxypent-1-enyl]cyclopentyl]dodeca-4,7,10-trienoic acid is CC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\C/C=C\C/C=C\CCC(=O)O)[C@@H](O)C[C@H]1O.
What is the InChIKey of (4Z,7Z,10Z)-12-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxypent-1-enyl]cyclopentyl]dodeca-4,7,10-trienoic acid?
The InChIKey is CJWASNYUTHNACM-UZOWYCTPSA-N. The full InChI is InChI=1S/C22H34O5/c1-2-17(23)14-15-19-18(20(24)16-21(19)25)12-10-8-6-4-3-5-7-9-11-13-22(26)27/h3-4,7-10,14-15,17-21,23-25H,2,5-6,11-13,16H2,1H3,(H,26,27)/b4-3-,9-7-,10-8-,15-14+/t17-,18+,19+,20-,21+/m0/s1.
What are the key properties of (4Z,7Z,10Z)-12-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxypent-1-enyl]cyclopentyl]dodeca-4,7,10-trienoic acid?
(4Z,7Z,10Z)-12-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxypent-1-enyl]cyclopentyl]dodeca-4,7,10-trienoic acid has a molecular weight of 378.51 g/mol, XLogP of 3.38, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,7Z,10Z)-12-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxypent-1-enyl]cyclopentyl]dodeca-4,7,10-trienoic acid is sourced from PubChem (CID 131840456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).