7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-5,6-dihydroxyheptanoic acid

C20H36O7 — CID 6439819

IUPAC7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-5,6-dihydroxyheptanoic acid
SMILESCCCCC[C@H](O)/C=C/[C@@H]1[C@@H](CC(O)C(O)CCCC(=O)O)[C@@H](O)C[C@H]1O
InChIInChI=1S/C20H36O7/c1-2-3-4-6-13(21)9-10-14-15(18(24)12-17(14)23)11-19(25)16(22)7-5-8-20(26)27/h9-10,13-19,21-25H,2-8,11-12H2,1H3,(H,26,27)/b10-9+/t13-,14+,15+,16?,17+,18-,19?/m0/s1
InChIKeySAAOVBGAFHJPIF-NYNACFBQSA-N
MW388.50 g/mol
LogP1.21
Rot. Bonds13

About 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-5,6-dihydroxyheptanoic acid

7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-5,6-dihydroxyheptanoic acid (PubChem CID 6439819) has the molecular formula C20H36O7 and a molecular weight of 388.50 g/mol. Its IUPAC name is 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-5,6-dihydroxyheptanoic acid.

Molecular Properties

Compound Name7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-5,6-dihydroxyheptanoic acid
PubChem CID6439819
Molecular FormulaC20H36O7
Molecular Weight388.50 g/mol
Exact Mass388.25
IUPAC Name7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-5,6-dihydroxyheptanoic acid
SMILESCCCCC[C@H](O)/C=C/[C@@H]1[C@@H](CC(O)C(O)CCCC(=O)O)[C@@H](O)C[C@H]1O
InChIInChI=1S/C20H36O7/c1-2-3-4-6-13(21)9-10-14-15(18(24)12-17(14)23)11-19(25)16(22)7-5-8-20(26)27/h9-10,13-19,21-25H,2-8,11-12H2,1H3,(H,26,27)/b10-9+/t13-,14+,15+,16?,17+,18-,19?/m0/s1
InChIKeySAAOVBGAFHJPIF-NYNACFBQSA-N
XLogP1.21
TPSA138.45 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.50
LogP ≤ 51.21
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-5,6-dihydroxyheptanoic acid?
The IUPAC name of 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-5,6-dihydroxyheptanoic acid (CID 6439819) is 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-5,6-dihydroxyheptanoic acid.
What is the SMILES notation for 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-5,6-dihydroxyheptanoic acid?
The canonical SMILES for 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-5,6-dihydroxyheptanoic acid is CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](CC(O)C(O)CCCC(=O)O)[C@@H](O)C[C@H]1O.
What is the InChIKey of 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-5,6-dihydroxyheptanoic acid?
The InChIKey is SAAOVBGAFHJPIF-NYNACFBQSA-N. The full InChI is InChI=1S/C20H36O7/c1-2-3-4-6-13(21)9-10-14-15(18(24)12-17(14)23)11-19(25)16(22)7-5-8-20(26)27/h9-10,13-19,21-25H,2-8,11-12H2,1H3,(H,26,27)/b10-9+/t13-,14+,15+,16?,17+,18-,19?/m0/s1.
What are the key properties of 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-5,6-dihydroxyheptanoic acid?
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-5,6-dihydroxyheptanoic acid has a molecular weight of 388.50 g/mol, XLogP of 1.21, 13 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-5,6-dihydroxyheptanoic acid is sourced from PubChem (CID 6439819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).