7-[(1R,2S,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyocta-1,5-dienyl]cyclopentyl]hept-5-enoic acid

C20H32O5 — CID 57042448

IUPAC7-[(1R,2S,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyocta-1,5-dienyl]cyclopentyl]hept-5-enoic acid
SMILESCCC=CC[C@H](O)C=C[C@H]1[C@@H](CC=CCCCC(=O)O)[C@@H](O)C[C@H]1O
InChIInChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-19,21-23H,2,5,8-11,14H2,1H3,(H,24,25)/t15-,16+,17-,18-,19+/m0/s1
InChIKeySAKGBZWJAIABSY-XCDZQEORSA-N
MW352.47 g/mol
LogP2.82
Rot. Bonds11

About 7-[(1R,2S,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyocta-1,5-dienyl]cyclopentyl]hept-5-enoic acid

7-[(1R,2S,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyocta-1,5-dienyl]cyclopentyl]hept-5-enoic acid (PubChem CID 57042448) has the molecular formula C20H32O5 and a molecular weight of 352.47 g/mol. Its IUPAC name is 7-[(1R,2S,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyocta-1,5-dienyl]cyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name7-[(1R,2S,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyocta-1,5-dienyl]cyclopentyl]hept-5-enoic acid
PubChem CID57042448
Molecular FormulaC20H32O5
Molecular Weight352.47 g/mol
Exact Mass352.22
IUPAC Name7-[(1R,2S,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyocta-1,5-dienyl]cyclopentyl]hept-5-enoic acid
SMILESCCC=CC[C@H](O)C=C[C@H]1[C@@H](CC=CCCCC(=O)O)[C@@H](O)C[C@H]1O
InChIInChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-19,21-23H,2,5,8-11,14H2,1H3,(H,24,25)/t15-,16+,17-,18-,19+/m0/s1
InChIKeySAKGBZWJAIABSY-XCDZQEORSA-N
XLogP2.82
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.47
LogP ≤ 52.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

(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
(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
(E,6S)-8-[(1R,2S,3R,5S)-3,5-dihydroxy-2-[(Z)-pent-2-enyl]cyclopentyl]-6-hydroxyoct-7-enoic acid
CID 171116151
5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S,5Z)-3-hydroxyocta-1,5-dienyl]cyclopentyl]pentanoic acid
CID 171116154
(E,6R)-8-[(1R,2S,3S,5R)-3,5-dihydroxy-2-[(Z)-pent-2-enyl]cyclopentyl]-6-hydroxyoct-7-enoic acid
CID 171116145
(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
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,2S,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 10522105

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2S,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyocta-1,5-dienyl]cyclopentyl]hept-5-enoic acid?
The IUPAC name of 7-[(1R,2S,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyocta-1,5-dienyl]cyclopentyl]hept-5-enoic acid (CID 57042448) is 7-[(1R,2S,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyocta-1,5-dienyl]cyclopentyl]hept-5-enoic acid.
What is the SMILES notation for 7-[(1R,2S,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyocta-1,5-dienyl]cyclopentyl]hept-5-enoic acid?
The canonical SMILES for 7-[(1R,2S,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyocta-1,5-dienyl]cyclopentyl]hept-5-enoic acid is CCC=CC[C@H](O)C=C[C@H]1[C@@H](CC=CCCCC(=O)O)[C@@H](O)C[C@H]1O.
What is the InChIKey of 7-[(1R,2S,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyocta-1,5-dienyl]cyclopentyl]hept-5-enoic acid?
The InChIKey is SAKGBZWJAIABSY-XCDZQEORSA-N. The full InChI is InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-19,21-23H,2,5,8-11,14H2,1H3,(H,24,25)/t15-,16+,17-,18-,19+/m0/s1.
What are the key properties of 7-[(1R,2S,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyocta-1,5-dienyl]cyclopentyl]hept-5-enoic acid?
7-[(1R,2S,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyocta-1,5-dienyl]cyclopentyl]hept-5-enoic acid has a molecular weight of 352.47 g/mol, XLogP of 2.82, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2S,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyocta-1,5-dienyl]cyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 57042448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).