3-[(1S,3aS,4S,7aS)-1-[(1E)-buta-1,3-dienyl]-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carbonyl]-1,3-oxazolidin-2-one;3-[(1R,3aR,4R,7aR)-1-[(1E)-buta-1,3-dienyl]-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carbonyl]-1,3-oxazolidin-2-one

C34H42N2O6 — CID 139179836

IUPAC3-[(1S,3aS,4S,7aS)-1-[(1E)-buta-1,3-dienyl]-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carbonyl]-1,3-oxazolidin-2-one;3-[(1R,3aR,4R,7aR)-1-[(1E)-buta-1,3-dienyl]-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carbonyl]-1,3-oxazolidin-2-one
SMILESC=C/C=C/[C@@H]1CC[C@H]2[C@H]1C=CC[C@@H]2C(=O)N1CCOC1=O.C=C/C=C/[C@H]1CC[C@@H]2[C@@H]1C=CC[C@H]2C(=O)N1CCOC1=O
InChIInChI=1S/2C17H21NO3/c2*1-2-3-5-12-8-9-14-13(12)6-4-7-15(14)16(19)18-10-11-21-17(18)20/h2*2-6,12-15H,1,7-11H2/b2*5-3+/t2*12-,13+,14+,15+/m10/s1
InChIKeyVJJSEKRFXVVUHI-JIPIGHGCSA-N
MW574.72 g/mol
LogP5.85
Rot. Bonds6

About 3-[(1S,3aS,4S,7aS)-1-[(1E)-buta-1,3-dienyl]-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carbonyl]-1,3-oxazolidin-2-one;3-[(1R,3aR,4R,7aR)-1-[(1E)-buta-1,3-dienyl]-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carbonyl]-1,3-oxazolidin-2-one

3-[(1S,3aS,4S,7aS)-1-[(1E)-buta-1,3-dienyl]-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carbonyl]-1,3-oxazolidin-2-one;3-[(1R,3aR,4R,7aR)-1-[(1E)-buta-1,3-dienyl]-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carbonyl]-1,3-oxazolidin-2-one (PubChem CID 139179836) has the molecular formula C34H42N2O6 and a molecular weight of 574.72 g/mol. Its IUPAC name is 3-[(1S,3aS,4S,7aS)-1-[(1E)-buta-1,3-dienyl]-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carbonyl]-1,3-oxazolidin-2-one;3-[(1R,3aR,4R,7aR)-1-[(1E)-buta-1,3-dienyl]-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carbonyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[(1S,3aS,4S,7aS)-1-[(1E)-buta-1,3-dienyl]-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carbonyl]-1,3-oxazolidin-2-one;3-[(1R,3aR,4R,7aR)-1-[(1E)-buta-1,3-dienyl]-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carbonyl]-1,3-oxazolidin-2-one
PubChem CID139179836
Molecular FormulaC34H42N2O6
Molecular Weight574.72 g/mol
Exact Mass574.30
IUPAC Name3-[(1S,3aS,4S,7aS)-1-[(1E)-buta-1,3-dienyl]-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carbonyl]-1,3-oxazolidin-2-one;3-[(1R,3aR,4R,7aR)-1-[(1E)-buta-1,3-dienyl]-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carbonyl]-1,3-oxazolidin-2-one
SMILESC=C/C=C/[C@@H]1CC[C@H]2[C@H]1C=CC[C@@H]2C(=O)N1CCOC1=O.C=C/C=C/[C@H]1CC[C@@H]2[C@@H]1C=CC[C@H]2C(=O)N1CCOC1=O
InChIInChI=1S/2C17H21NO3/c2*1-2-3-5-12-8-9-14-13(12)6-4-7-15(14)16(19)18-10-11-21-17(18)20/h2*2-6,12-15H,1,7-11H2/b2*5-3+/t2*12-,13+,14+,15+/m10/s1
InChIKeyVJJSEKRFXVVUHI-JIPIGHGCSA-N
XLogP5.85
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.72
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 3-[(1S,3aS,4S,7aS)-1-[(1E)-buta-1,3-dienyl]-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carbonyl]-1,3-oxazolidin-2-one;3-[(1R,3aR,4R,7aR)-1-[(1E)-buta-1,3-dienyl]-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carbonyl]-1,3-oxazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,3aS,4S,7aS)-1-[(1E)-buta-1,3-dienyl]-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carbonyl]-1,3-oxazolidin-2-one;3-[(1R,3aR,4R,7aR)-1-[(1E)-buta-1,3-dienyl]-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carbonyl]-1,3-oxazolidin-2-one?
The IUPAC name of 3-[(1S,3aS,4S,7aS)-1-[(1E)-buta-1,3-dienyl]-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carbonyl]-1,3-oxazolidin-2-one;3-[(1R,3aR,4R,7aR)-1-[(1E)-buta-1,3-dienyl]-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carbonyl]-1,3-oxazolidin-2-one (CID 139179836) is 3-[(1S,3aS,4S,7aS)-1-[(1E)-buta-1,3-dienyl]-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carbonyl]-1,3-oxazolidin-2-one;3-[(1R,3aR,4R,7aR)-1-[(1E)-buta-1,3-dienyl]-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carbonyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[(1S,3aS,4S,7aS)-1-[(1E)-buta-1,3-dienyl]-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carbonyl]-1,3-oxazolidin-2-one;3-[(1R,3aR,4R,7aR)-1-[(1E)-buta-1,3-dienyl]-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carbonyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[(1S,3aS,4S,7aS)-1-[(1E)-buta-1,3-dienyl]-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carbonyl]-1,3-oxazolidin-2-one;3-[(1R,3aR,4R,7aR)-1-[(1E)-buta-1,3-dienyl]-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carbonyl]-1,3-oxazolidin-2-one is C=C/C=C/[C@@H]1CC[C@H]2[C@H]1C=CC[C@@H]2C(=O)N1CCOC1=O.C=C/C=C/[C@H]1CC[C@@H]2[C@@H]1C=CC[C@H]2C(=O)N1CCOC1=O.
What is the InChIKey of 3-[(1S,3aS,4S,7aS)-1-[(1E)-buta-1,3-dienyl]-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carbonyl]-1,3-oxazolidin-2-one;3-[(1R,3aR,4R,7aR)-1-[(1E)-buta-1,3-dienyl]-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carbonyl]-1,3-oxazolidin-2-one?
The InChIKey is VJJSEKRFXVVUHI-JIPIGHGCSA-N. The full InChI is InChI=1S/2C17H21NO3/c2*1-2-3-5-12-8-9-14-13(12)6-4-7-15(14)16(19)18-10-11-21-17(18)20/h2*2-6,12-15H,1,7-11H2/b2*5-3+/t2*12-,13+,14+,15+/m10/s1.
What are the key properties of 3-[(1S,3aS,4S,7aS)-1-[(1E)-buta-1,3-dienyl]-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carbonyl]-1,3-oxazolidin-2-one;3-[(1R,3aR,4R,7aR)-1-[(1E)-buta-1,3-dienyl]-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carbonyl]-1,3-oxazolidin-2-one?
3-[(1S,3aS,4S,7aS)-1-[(1E)-buta-1,3-dienyl]-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carbonyl]-1,3-oxazolidin-2-one;3-[(1R,3aR,4R,7aR)-1-[(1E)-buta-1,3-dienyl]-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carbonyl]-1,3-oxazolidin-2-one has a molecular weight of 574.72 g/mol, XLogP of 5.85, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,3aS,4S,7aS)-1-[(1E)-buta-1,3-dienyl]-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carbonyl]-1,3-oxazolidin-2-one;3-[(1R,3aR,4R,7aR)-1-[(1E)-buta-1,3-dienyl]-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carbonyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 139179836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).