2-[(E)-[(4E,7aS)-4-[(2Z)-2-[(5R)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydroinden-1-ylidene]amino]oxyacetic acid

C21H29NO4 — CID 140783670

IUPAC2-[(E)-[(4E,7aS)-4-[(2Z)-2-[(5R)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydroinden-1-ylidene]amino]oxyacetic acid
SMILESC=C1CC[C@@H](O)C/C1=C/C=C1\CCC[C@]2(C)/C(=N/OCC(=O)O)CCC12
InChIInChI=1S/C21H29NO4/c1-14-5-8-17(23)12-16(14)7-6-15-4-3-11-21(2)18(15)9-10-19(21)22-26-13-20(24)25/h6-7,17-18,23H,1,3-5,8-13H2,2H3,(H,24,25)/b15-6+,16-7-,22-19+/t17-,18?,21+/m1/s1
InChIKeyPFOXSVZLKXOVDL-HFJAYPKDSA-N
MW359.47 g/mol
LogP4.00
Rot. Bonds4

About 2-[(E)-[(4E,7aS)-4-[(2Z)-2-[(5R)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydroinden-1-ylidene]amino]oxyacetic acid

2-[(E)-[(4E,7aS)-4-[(2Z)-2-[(5R)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydroinden-1-ylidene]amino]oxyacetic acid (PubChem CID 140783670) has the molecular formula C21H29NO4 and a molecular weight of 359.47 g/mol. Its IUPAC name is 2-[(E)-[(4E,7aS)-4-[(2Z)-2-[(5R)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydroinden-1-ylidene]amino]oxyacetic acid.

Molecular Properties

Compound Name2-[(E)-[(4E,7aS)-4-[(2Z)-2-[(5R)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydroinden-1-ylidene]amino]oxyacetic acid
PubChem CID140783670
Molecular FormulaC21H29NO4
Molecular Weight359.47 g/mol
Exact Mass359.21
IUPAC Name2-[(E)-[(4E,7aS)-4-[(2Z)-2-[(5R)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydroinden-1-ylidene]amino]oxyacetic acid
SMILESC=C1CC[C@@H](O)C/C1=C/C=C1\CCC[C@]2(C)/C(=N/OCC(=O)O)CCC12
InChIInChI=1S/C21H29NO4/c1-14-5-8-17(23)12-16(14)7-6-15-4-3-11-21(2)18(15)9-10-19(21)22-26-13-20(24)25/h6-7,17-18,23H,1,3-5,8-13H2,2H3,(H,24,25)/b15-6+,16-7-,22-19+/t17-,18?,21+/m1/s1
InChIKeyPFOXSVZLKXOVDL-HFJAYPKDSA-N
XLogP4.00
TPSA79.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S)-3-[2-[(3aS,7aS)-1-[1-[(2-hydroxy-2-methylpropoxy)amino]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydroinden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
CID 56636361
1-[(1S,3aS,4E,7aS)-4-[(2Z)-2-[(5R)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethanone
CID 87646473
1-[(1S,3aR,4E,7aR)-4-[(2Z)-2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethanone
CID 6439731
1-[(1S,3aS,4E,7aS)-4-[(2Z)-2-[(5R)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-hydroxyethanone
CID 87827674
1-[(1R,3aS,4E,7aS)-1-hydroxy-4-[(2Z)-2-[(5R)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydroinden-1-yl]ethanone
CID 87308885
(1S,3Z)-3-[(2E)-2-[(3aS,7aS)-1-(5,5-difluoro-5-methylsulfonylpentan-2-yl)-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
CID 134472057
(1S,3Z)-3-[(2E)-2-(7a-methyl-1-propan-2-yl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene)ethylidene]-4-methylidenecyclohexan-1-ol
CID 142026083
(3Z)-3-[(2E)-2-[1-[(Z,2R)-5-(benzenesulfinyl)-5-chloropent-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;ethane
CID 142907597
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(5R)-5-[(1R,3aS,7aR)-4-[2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid
CID 123358309
(6R)-6-[(1R,7aR)-4-[(2Z)-2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-3-one
CID 87851858
(6R)-6-[(1R,7aR)-4-[2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylhept-4-en-3-one
CID 57116123
(1S,3Z)-3-[(2E)-2-[(7aS)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;ethane;2-methylbutan-2-ol;molecular hydrogen;hydrate
CID 159703422

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[(4E,7aS)-4-[(2Z)-2-[(5R)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydroinden-1-ylidene]amino]oxyacetic acid?
The IUPAC name of 2-[(E)-[(4E,7aS)-4-[(2Z)-2-[(5R)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydroinden-1-ylidene]amino]oxyacetic acid (CID 140783670) is 2-[(E)-[(4E,7aS)-4-[(2Z)-2-[(5R)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydroinden-1-ylidene]amino]oxyacetic acid.
What is the SMILES notation for 2-[(E)-[(4E,7aS)-4-[(2Z)-2-[(5R)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydroinden-1-ylidene]amino]oxyacetic acid?
The canonical SMILES for 2-[(E)-[(4E,7aS)-4-[(2Z)-2-[(5R)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydroinden-1-ylidene]amino]oxyacetic acid is C=C1CC[C@@H](O)C/C1=C/C=C1\CCC[C@]2(C)/C(=N/OCC(=O)O)CCC12.
What is the InChIKey of 2-[(E)-[(4E,7aS)-4-[(2Z)-2-[(5R)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydroinden-1-ylidene]amino]oxyacetic acid?
The InChIKey is PFOXSVZLKXOVDL-HFJAYPKDSA-N. The full InChI is InChI=1S/C21H29NO4/c1-14-5-8-17(23)12-16(14)7-6-15-4-3-11-21(2)18(15)9-10-19(21)22-26-13-20(24)25/h6-7,17-18,23H,1,3-5,8-13H2,2H3,(H,24,25)/b15-6+,16-7-,22-19+/t17-,18?,21+/m1/s1.
What are the key properties of 2-[(E)-[(4E,7aS)-4-[(2Z)-2-[(5R)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydroinden-1-ylidene]amino]oxyacetic acid?
2-[(E)-[(4E,7aS)-4-[(2Z)-2-[(5R)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydroinden-1-ylidene]amino]oxyacetic acid has a molecular weight of 359.47 g/mol, XLogP of 4.00, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[(4E,7aS)-4-[(2Z)-2-[(5R)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydroinden-1-ylidene]amino]oxyacetic acid is sourced from PubChem (CID 140783670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).