7-[(1R,3Z,5S)-2-[(3S)-6-(furan-2-yl)-3-hydroxyhexyl]-5-hydroxy-3-hydroxyiminocyclopentyl]heptanoic acid

C22H35NO6 — CID 172961845

IUPAC7-[(1R,3Z,5S)-2-[(3S)-6-(furan-2-yl)-3-hydroxyhexyl]-5-hydroxy-3-hydroxyiminocyclopentyl]heptanoic acid
SMILESO=C(O)CCCCCC[C@@H]1C(CC[C@@H](O)CCCc2ccco2)/C(=N\O)C[C@@H]1O
InChIInChI=1S/C22H35NO6/c24-16(7-5-8-17-9-6-14-29-17)12-13-18-19(21(25)15-20(18)23-28)10-3-1-2-4-11-22(26)27/h6,9,14,16,18-19,21,24-25,28H,1-5,7-8,10-13,15H2,(H,26,27)/b23-20-/t16-,18?,19+,21-/m0/s1
InChIKeySAHNKTWDHDCHHB-ODQLMJPDSA-N
MW409.52 g/mol
LogP4.00
Rot. Bonds14

About 7-[(1R,3Z,5S)-2-[(3S)-6-(furan-2-yl)-3-hydroxyhexyl]-5-hydroxy-3-hydroxyiminocyclopentyl]heptanoic acid

7-[(1R,3Z,5S)-2-[(3S)-6-(furan-2-yl)-3-hydroxyhexyl]-5-hydroxy-3-hydroxyiminocyclopentyl]heptanoic acid (PubChem CID 172961845) has the molecular formula C22H35NO6 and a molecular weight of 409.52 g/mol. Its IUPAC name is 7-[(1R,3Z,5S)-2-[(3S)-6-(furan-2-yl)-3-hydroxyhexyl]-5-hydroxy-3-hydroxyiminocyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[(1R,3Z,5S)-2-[(3S)-6-(furan-2-yl)-3-hydroxyhexyl]-5-hydroxy-3-hydroxyiminocyclopentyl]heptanoic acid
PubChem CID172961845
Molecular FormulaC22H35NO6
Molecular Weight409.52 g/mol
Exact Mass409.25
IUPAC Name7-[(1R,3Z,5S)-2-[(3S)-6-(furan-2-yl)-3-hydroxyhexyl]-5-hydroxy-3-hydroxyiminocyclopentyl]heptanoic acid
SMILESO=C(O)CCCCCC[C@@H]1C(CC[C@@H](O)CCCc2ccco2)/C(=N\O)C[C@@H]1O
InChIInChI=1S/C22H35NO6/c24-16(7-5-8-17-9-6-14-29-17)12-13-18-19(21(25)15-20(18)23-28)10-3-1-2-4-11-22(26)27/h6,9,14,16,18-19,21,24-25,28H,1-5,7-8,10-13,15H2,(H,26,27)/b23-20-/t16-,18?,19+,21-/m0/s1
InChIKeySAHNKTWDHDCHHB-ODQLMJPDSA-N
XLogP4.00
TPSA123.49 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.52
LogP ≤ 54.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(1R,3Z,5S)-2-[(3S)-6-(furan-2-yl)-3-hydroxyhexyl]-5-hydroxy-3-hydroxyiminocyclopentyl]heptanoic acid?
The IUPAC name of 7-[(1R,3Z,5S)-2-[(3S)-6-(furan-2-yl)-3-hydroxyhexyl]-5-hydroxy-3-hydroxyiminocyclopentyl]heptanoic acid (CID 172961845) is 7-[(1R,3Z,5S)-2-[(3S)-6-(furan-2-yl)-3-hydroxyhexyl]-5-hydroxy-3-hydroxyiminocyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[(1R,3Z,5S)-2-[(3S)-6-(furan-2-yl)-3-hydroxyhexyl]-5-hydroxy-3-hydroxyiminocyclopentyl]heptanoic acid?
The canonical SMILES for 7-[(1R,3Z,5S)-2-[(3S)-6-(furan-2-yl)-3-hydroxyhexyl]-5-hydroxy-3-hydroxyiminocyclopentyl]heptanoic acid is O=C(O)CCCCCC[C@@H]1C(CC[C@@H](O)CCCc2ccco2)/C(=N\O)C[C@@H]1O.
What is the InChIKey of 7-[(1R,3Z,5S)-2-[(3S)-6-(furan-2-yl)-3-hydroxyhexyl]-5-hydroxy-3-hydroxyiminocyclopentyl]heptanoic acid?
The InChIKey is SAHNKTWDHDCHHB-ODQLMJPDSA-N. The full InChI is InChI=1S/C22H35NO6/c24-16(7-5-8-17-9-6-14-29-17)12-13-18-19(21(25)15-20(18)23-28)10-3-1-2-4-11-22(26)27/h6,9,14,16,18-19,21,24-25,28H,1-5,7-8,10-13,15H2,(H,26,27)/b23-20-/t16-,18?,19+,21-/m0/s1.
What are the key properties of 7-[(1R,3Z,5S)-2-[(3S)-6-(furan-2-yl)-3-hydroxyhexyl]-5-hydroxy-3-hydroxyiminocyclopentyl]heptanoic acid?
7-[(1R,3Z,5S)-2-[(3S)-6-(furan-2-yl)-3-hydroxyhexyl]-5-hydroxy-3-hydroxyiminocyclopentyl]heptanoic acid has a molecular weight of 409.52 g/mol, XLogP of 4.00, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,3Z,5S)-2-[(3S)-6-(furan-2-yl)-3-hydroxyhexyl]-5-hydroxy-3-hydroxyiminocyclopentyl]heptanoic acid is sourced from PubChem (CID 172961845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).