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

C20H31NO5 — CID 88694027

IUPACmethyl 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
SMILESCCCCCC(=O)C=C[C@H]1[C@@H]2C/C(=N\OCCC(=O)OC)C[C@H]2C[C@@H]1O
InChIInChI=1S/C20H31NO5/c1-3-4-5-6-16(22)7-8-17-18-13-15(11-14(18)12-19(17)23)21-26-10-9-20(24)25-2/h7-8,14,17-19,23H,3-6,9-13H2,1-2H3/b8-7?,21-15-/t14-,17-,18+,19-/m0/s1
InChIKeyOIZIQZHNACKEAK-LMEBPZSTSA-N
MW365.47 g/mol
LogP3.03
Rot. Bonds10

About 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

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 (PubChem CID 88694027) has the molecular formula C20H31NO5 and a molecular weight of 365.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID88694027
Molecular FormulaC20H31NO5
Molecular Weight365.47 g/mol
Exact Mass365.22
IUPAC Namemethyl 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
SMILESCCCCCC(=O)C=C[C@H]1[C@@H]2C/C(=N\OCCC(=O)OC)C[C@H]2C[C@@H]1O
InChIInChI=1S/C20H31NO5/c1-3-4-5-6-16(22)7-8-17-18-13-15(11-14(18)12-19(17)23)21-26-10-9-20(24)25-2/h7-8,14,17-19,23H,3-6,9-13H2,1-2H3/b8-7?,21-15-/t14-,17-,18+,19-/m0/s1
InChIKeyOIZIQZHNACKEAK-LMEBPZSTSA-N
XLogP3.03
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 53.03
H-Bond Donors ≤ 51
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

methyl (5E)-5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E)-3-oxooct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate
CID 12879965
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
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
methyl 7-[(1S,2S)-3-hydroxy-2-(3-oxooct-1-enyl)cyclopentyl]heptanoate
CID 154236506
(3aR,4R,5R,6aS)-5-hydroxy-4-[(E)-3-oxooct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 12940659
methyl 3-[(E)-[(3aR,6aR)-6-[(Z)-3-hydroxy-4,4-dimethyloct-1-enyl]-3,3a,4,6a-tetrahydro-1H-pentalen-2-ylidene]amino]oxypropanoate
CID 88693197
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 (E)-9-oxooctadec-10-enoate
CID 13173899
(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
methyl 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3R)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate
CID 5282235
methyl 3-[(3aS,5R,6R,6aS)-6-dodec-1-enyl-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]propanoate
CID 123504453
methyl 7-hydroxy-7-[3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoate
CID 12832970

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCC(=O)C=C[C@H]1[C@@H]2C/C(=N\OCCC(=O)OC)C[C@H]2C[C@@H]1O.
What is the InChIKey of 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?
The InChIKey is OIZIQZHNACKEAK-LMEBPZSTSA-N. The full InChI is InChI=1S/C20H31NO5/c1-3-4-5-6-16(22)7-8-17-18-13-15(11-14(18)12-19(17)23)21-26-10-9-20(24)25-2/h7-8,14,17-19,23H,3-6,9-13H2,1-2H3/b8-7?,21-15-/t14-,17-,18+,19-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 365.47 g/mol, XLogP of 3.03, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 88694027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).