4-[[(3aR,4R,5R,6aS)-5-hydroxy-4-(3-hydroxyoct-1-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]amino]oxybutanoic acid

C20H33NO5 — CID 88693011

IUPAC4-[[(3aR,4R,5R,6aS)-5-hydroxy-4-(3-hydroxyoct-1-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]amino]oxybutanoic acid
SMILESCCCCCC(O)C=C[C@@H]1[C@@H]2CC(=NOCCCC(=O)O)C[C@H]2C[C@H]1O
InChIInChI=1S/C20H33NO5/c1-2-3-4-6-16(22)8-9-17-18-13-15(11-14(18)12-19(17)23)21-26-10-5-7-20(24)25/h8-9,14,16-19,22-23H,2-7,10-13H2,1H3,(H,24,25)/t14-,16?,17+,18+,19+/m0/s1
InChIKeyMHSWIZZYBIIMJZ-USFALSSTSA-N
MW367.49 g/mol
LogP3.13
Rot. Bonds11

About 4-[[(3aR,4R,5R,6aS)-5-hydroxy-4-(3-hydroxyoct-1-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]amino]oxybutanoic acid

4-[[(3aR,4R,5R,6aS)-5-hydroxy-4-(3-hydroxyoct-1-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]amino]oxybutanoic acid (PubChem CID 88693011) has the molecular formula C20H33NO5 and a molecular weight of 367.49 g/mol. Its IUPAC name is 4-[[(3aR,4R,5R,6aS)-5-hydroxy-4-(3-hydroxyoct-1-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]amino]oxybutanoic acid.

Molecular Properties

Compound Name4-[[(3aR,4R,5R,6aS)-5-hydroxy-4-(3-hydroxyoct-1-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]amino]oxybutanoic acid
PubChem CID88693011
Molecular FormulaC20H33NO5
Molecular Weight367.49 g/mol
Exact Mass367.24
IUPAC Name4-[[(3aR,4R,5R,6aS)-5-hydroxy-4-(3-hydroxyoct-1-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]amino]oxybutanoic acid
SMILESCCCCCC(O)C=C[C@@H]1[C@@H]2CC(=NOCCCC(=O)O)C[C@H]2C[C@H]1O
InChIInChI=1S/C20H33NO5/c1-2-3-4-6-16(22)8-9-17-18-13-15(11-14(18)12-19(17)23)21-26-10-5-7-20(24)25/h8-9,14,16-19,22-23H,2-7,10-13H2,1H3,(H,24,25)/t14-,16?,17+,18+,19+/m0/s1
InChIKeyMHSWIZZYBIIMJZ-USFALSSTSA-N
XLogP3.13
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[[(3aR,4R,5R,6aS)-5-hydroxy-4-(3-hydroxyoct-1-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]amino]oxybutanoic acid with MolForge

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Related Compounds

3-[(Z)-[(3aR,4S,5S,6aS)-5-hydroxy-4-(3-hydroxyoct-1-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]amino]oxypropanoic acid
CID 88693023
5-[(3aS,4R)-5-hydroxy-4-(3-hydroxyoct-1-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
CID 54496112
(5E)-5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
CID 175047112
(3aS,4S,5R,6aR)-5-hydroxy-4-[(3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 57184568
3-[[(3aR,4R,5R,6aS)-5-hydroxy-4-(3-hydroxy-4-phenoxybut-1-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]amino]oxypropanoic acid
CID 88693529
methyl 3-[(Z)-[(3aR,4S,5S,6aS)-5-hydroxy-4-(3-oxooct-1-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]amino]oxypropanoate
CID 88694027
(1R,2R,3aS,6aR)-1-[(3S)-3-hydroxyoct-1-enyl]-5-methylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-ol
CID 57059927
5-[(3aS,5R,6S,6aS)-5-hydroxy-6-[(Z,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid
CID 70409446
5-[(5R,6R,6aS)-5-hydroxy-6-[(3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid
CID 91502606
5-[(3aS,5S,6S,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid
CID 139759066
5-[(1R,2S,3S)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]pentanoic acid
CID 125334450
5-[(1S,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]pentanoic acid
CID 171116178

Frequently Asked Questions

What is the IUPAC name of 4-[[(3aR,4R,5R,6aS)-5-hydroxy-4-(3-hydroxyoct-1-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]amino]oxybutanoic acid?
The IUPAC name of 4-[[(3aR,4R,5R,6aS)-5-hydroxy-4-(3-hydroxyoct-1-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]amino]oxybutanoic acid (CID 88693011) is 4-[[(3aR,4R,5R,6aS)-5-hydroxy-4-(3-hydroxyoct-1-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]amino]oxybutanoic acid.
What is the SMILES notation for 4-[[(3aR,4R,5R,6aS)-5-hydroxy-4-(3-hydroxyoct-1-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]amino]oxybutanoic acid?
The canonical SMILES for 4-[[(3aR,4R,5R,6aS)-5-hydroxy-4-(3-hydroxyoct-1-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]amino]oxybutanoic acid is CCCCCC(O)C=C[C@@H]1[C@@H]2CC(=NOCCCC(=O)O)C[C@H]2C[C@H]1O.
What is the InChIKey of 4-[[(3aR,4R,5R,6aS)-5-hydroxy-4-(3-hydroxyoct-1-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]amino]oxybutanoic acid?
The InChIKey is MHSWIZZYBIIMJZ-USFALSSTSA-N. The full InChI is InChI=1S/C20H33NO5/c1-2-3-4-6-16(22)8-9-17-18-13-15(11-14(18)12-19(17)23)21-26-10-5-7-20(24)25/h8-9,14,16-19,22-23H,2-7,10-13H2,1H3,(H,24,25)/t14-,16?,17+,18+,19+/m0/s1.
What are the key properties of 4-[[(3aR,4R,5R,6aS)-5-hydroxy-4-(3-hydroxyoct-1-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]amino]oxybutanoic acid?
4-[[(3aR,4R,5R,6aS)-5-hydroxy-4-(3-hydroxyoct-1-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]amino]oxybutanoic acid has a molecular weight of 367.49 g/mol, XLogP of 3.13, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3aR,4R,5R,6aS)-5-hydroxy-4-(3-hydroxyoct-1-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]amino]oxybutanoic acid is sourced from PubChem (CID 88693011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).