(E,5S)-7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(2E,5E)-octa-2,5-dienyl]cyclopentyl]-5-hydroxyhept-6-enoic acid

C20H32O5 — CID 100949768

IUPAC(E,5S)-7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(2E,5E)-octa-2,5-dienyl]cyclopentyl]-5-hydroxyhept-6-enoic acid
SMILESCC/C=C/C/C=C/C[C@@H]1[C@H](/C=C/[C@@H](O)CCCC(=O)O)[C@@H](O)C[C@H]1O
InChIInChI=1S/C20H32O5/c1-2-3-4-5-6-7-10-16-17(19(23)14-18(16)22)13-12-15(21)9-8-11-20(24)25/h3-4,6-7,12-13,15-19,21-23H,2,5,8-11,14H2,1H3,(H,24,25)/b4-3+,7-6+,13-12+/t15-,16+,17-,18+,19-/m0/s1
InChIKeyHWROLEQXRBQBTL-BJXONVCRSA-N
MW352.47 g/mol
LogP2.82
Rot. Bonds11

About (E,5S)-7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(2E,5E)-octa-2,5-dienyl]cyclopentyl]-5-hydroxyhept-6-enoic acid

(E,5S)-7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(2E,5E)-octa-2,5-dienyl]cyclopentyl]-5-hydroxyhept-6-enoic acid (PubChem CID 100949768) has the molecular formula C20H32O5 and a molecular weight of 352.47 g/mol. Its IUPAC name is (E,5S)-7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(2E,5E)-octa-2,5-dienyl]cyclopentyl]-5-hydroxyhept-6-enoic acid.

Molecular Properties

Compound Name(E,5S)-7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(2E,5E)-octa-2,5-dienyl]cyclopentyl]-5-hydroxyhept-6-enoic acid
PubChem CID100949768
Molecular FormulaC20H32O5
Molecular Weight352.47 g/mol
Exact Mass352.22
IUPAC Name(E,5S)-7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(2E,5E)-octa-2,5-dienyl]cyclopentyl]-5-hydroxyhept-6-enoic acid
SMILESCC/C=C/C/C=C/C[C@@H]1[C@H](/C=C/[C@@H](O)CCCC(=O)O)[C@@H](O)C[C@H]1O
InChIInChI=1S/C20H32O5/c1-2-3-4-5-6-7-10-16-17(19(23)14-18(16)22)13-12-15(21)9-8-11-20(24)25/h3-4,6-7,12-13,15-19,21-23H,2,5,8-11,14H2,1H3,(H,24,25)/b4-3+,7-6+,13-12+/t15-,16+,17-,18+,19-/m0/s1
InChIKeyHWROLEQXRBQBTL-BJXONVCRSA-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': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (E,5S)-7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(2E,5E)-octa-2,5-dienyl]cyclopentyl]-5-hydroxyhept-6-enoic acid with MolForge

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Related Compounds

(E,6S)-8-[(1R,2S,3R,5S)-3,5-dihydroxy-2-[(Z)-pent-2-enyl]cyclopentyl]-6-hydroxyoct-7-enoic acid
CID 171116151
(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,5S)-3,5-dihydroxy-2-[(Z)-oct-2-enyl]cyclopentyl]-5-hydroxyhept-6-enoic acid
CID 42607309
(E,5S)-7-[(1R,2R,3S,5R)-3,5-dihydroxy-2-[(Z)-oct-2-enyl]cyclopentyl]-5-hydroxyhept-6-enoic acid
CID 26250241
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
(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
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 67853576
(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)-7-[(1S,2S,3S,5R)-3,5-dihydroxy-2-[(1E,3R,5E)-3-hydroxyocta-1,5-dienyl]cyclopentyl]hept-5-enoic acid
CID 124586049
(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

Frequently Asked Questions

What is the IUPAC name of (E,5S)-7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(2E,5E)-octa-2,5-dienyl]cyclopentyl]-5-hydroxyhept-6-enoic acid?
The IUPAC name of (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) is (E,5S)-7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(2E,5E)-octa-2,5-dienyl]cyclopentyl]-5-hydroxyhept-6-enoic acid.
What is the SMILES notation for (E,5S)-7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(2E,5E)-octa-2,5-dienyl]cyclopentyl]-5-hydroxyhept-6-enoic acid?
The canonical SMILES for (E,5S)-7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(2E,5E)-octa-2,5-dienyl]cyclopentyl]-5-hydroxyhept-6-enoic acid is CC/C=C/C/C=C/C[C@@H]1[C@H](/C=C/[C@@H](O)CCCC(=O)O)[C@@H](O)C[C@H]1O.
What is the InChIKey of (E,5S)-7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(2E,5E)-octa-2,5-dienyl]cyclopentyl]-5-hydroxyhept-6-enoic acid?
The InChIKey is HWROLEQXRBQBTL-BJXONVCRSA-N. The full InChI is InChI=1S/C20H32O5/c1-2-3-4-5-6-7-10-16-17(19(23)14-18(16)22)13-12-15(21)9-8-11-20(24)25/h3-4,6-7,12-13,15-19,21-23H,2,5,8-11,14H2,1H3,(H,24,25)/b4-3+,7-6+,13-12+/t15-,16+,17-,18+,19-/m0/s1.
What are the key properties of (E,5S)-7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(2E,5E)-octa-2,5-dienyl]cyclopentyl]-5-hydroxyhept-6-enoic acid?
(E,5S)-7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(2E,5E)-octa-2,5-dienyl]cyclopentyl]-5-hydroxyhept-6-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 (E,5S)-7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(2E,5E)-octa-2,5-dienyl]cyclopentyl]-5-hydroxyhept-6-enoic acid is sourced from PubChem (CID 100949768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).