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

C21H27NO6 — CID 88693529

IUPAC3-[[(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
SMILESO=C(O)CCON=C1C[C@H]2C[C@@H](O)[C@H](C=CC(O)COc3ccccc3)[C@@H]2C1
InChIInChI=1S/C21H27NO6/c23-16(13-27-17-4-2-1-3-5-17)6-7-18-19-12-15(10-14(19)11-20(18)24)22-28-9-8-21(25)26/h1-7,14,16,18-20,23-24H,8-13H2,(H,25,26)/t14-,16?,18+,19+,20+/m0/s1
InChIKeyMOWVWTKXQRMDAG-WMAFKRDDSA-N
MW389.45 g/mol
LogP2.24
Rot. Bonds9

About 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

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 (PubChem CID 88693529) has the molecular formula C21H27NO6 and a molecular weight of 389.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[[(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
PubChem CID88693529
Molecular FormulaC21H27NO6
Molecular Weight389.45 g/mol
Exact Mass389.18
IUPAC Name3-[[(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
SMILESO=C(O)CCON=C1C[C@H]2C[C@@H](O)[C@H](C=CC(O)COc3ccccc3)[C@@H]2C1
InChIInChI=1S/C21H27NO6/c23-16(13-27-17-4-2-1-3-5-17)6-7-18-19-12-15(10-14(19)11-20(18)24)22-28-9-8-21(25)26/h1-7,14,16,18-20,23-24H,8-13H2,(H,25,26)/t14-,16?,18+,19+,20+/m0/s1
InChIKeyMOWVWTKXQRMDAG-WMAFKRDDSA-N
XLogP2.24
TPSA108.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 52.24
H-Bond Donors ≤ 53
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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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
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
(4S,5S)-5-hydroxy-4-[(3R)-3-hydroxy-4-phenoxybut-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 177418711
4-[(5aR,6R,7R,8aS)-7-hydroxy-6-[(3R)-3-hydroxy-4-phenoxybut-1-enyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoic acid
CID 68751708
4-[(5aR,6R,7R,8aS)-7-hydroxy-6-(3-hydroxy-4-phenoxybut-1-enyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoic acid
CID 68749802
3-[(3S,5aR,6R,7R,8aS)-7-hydroxy-6-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]propanoic acid
CID 134157766
7-[(1R,2R,3S)-3-hydroxy-2-(3-hydroxy-4-phenoxybut-1-enyl)-5-oxocyclopentyl]hepta-4,5-dienoic acid
CID 88722768
(Z)-7-[(1R,2R,3S)-3-hydroxy-2-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 35022040
(5E)-5-[(3aS,4R,5R,6aR)-5-hydroxy-4-[(E,3R)-3-hydroxy-5-phenylpent-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
CID 22828418
4-[(3R,5aR,6R,7R,8aS)-7-hydroxy-6-[(3R)-3-hydroxy-4-phenoxybut-1-enyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]but-2-enoic acid
CID 68751661
(E)-4-[(3R,5aR,6R,7R,8aS)-7-hydroxy-6-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]but-2-enoic acid
CID 68751660
3-[[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroinden-2-ylidene]amino]oxypropanoic acid
CID 18599122

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(O)CCON=C1C[C@H]2C[C@@H](O)[C@H](C=CC(O)COc3ccccc3)[C@@H]2C1.
What is the InChIKey of 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?
The InChIKey is MOWVWTKXQRMDAG-WMAFKRDDSA-N. The full InChI is InChI=1S/C21H27NO6/c23-16(13-27-17-4-2-1-3-5-17)6-7-18-19-12-15(10-14(19)11-20(18)24)22-28-9-8-21(25)26/h1-7,14,16,18-20,23-24H,8-13H2,(H,25,26)/t14-,16?,18+,19+,20+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 389.45 g/mol, XLogP of 2.24, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 88693529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).