(8aS)-1,2,3,4,4a,5,6,8a-octahydronaphthalene;N,N-dibutylformamide;(8R)-8-hydroxy-3-oxo-6,7-dihydro-5H-pyrrolizine-2-carbaldehyde

C27H44N2O4 — CID 142058786

IUPAC(8aS)-1,2,3,4,4a,5,6,8a-octahydronaphthalene;N,N-dibutylformamide;(8R)-8-hydroxy-3-oxo-6,7-dihydro-5H-pyrrolizine-2-carbaldehyde
SMILESC1=C[C@H]2CCCCC2CC1.CCCCN(C=O)CCCC.O=CC1=C[C@]2(O)CCCN2C1=O
InChIInChI=1S/C10H16.C9H19NO.C8H9NO3/c1-2-6-10-8-4-3-7-9(10)5-1;1-3-5-7-10(9-11)8-6-4-2;10-5-6-4-8(12)2-1-3-9(8)7(6)11/h1,5,9-10H,2-4,6-8H2;9H,3-8H2,1-2H3;4-5,12H,1-3H2/t9-,10?;;8-/m0.1/s1
InChIKeyWVEOKRZROSMOBG-AUNNKREHSA-N
MW460.66 g/mol
LogP4.62
Rot. Bonds8

About (8aS)-1,2,3,4,4a,5,6,8a-octahydronaphthalene;N,N-dibutylformamide;(8R)-8-hydroxy-3-oxo-6,7-dihydro-5H-pyrrolizine-2-carbaldehyde

(8aS)-1,2,3,4,4a,5,6,8a-octahydronaphthalene;N,N-dibutylformamide;(8R)-8-hydroxy-3-oxo-6,7-dihydro-5H-pyrrolizine-2-carbaldehyde (PubChem CID 142058786) has the molecular formula C27H44N2O4 and a molecular weight of 460.66 g/mol. Its IUPAC name is (8aS)-1,2,3,4,4a,5,6,8a-octahydronaphthalene;N,N-dibutylformamide;(8R)-8-hydroxy-3-oxo-6,7-dihydro-5H-pyrrolizine-2-carbaldehyde.

Molecular Properties

Compound Name(8aS)-1,2,3,4,4a,5,6,8a-octahydronaphthalene;N,N-dibutylformamide;(8R)-8-hydroxy-3-oxo-6,7-dihydro-5H-pyrrolizine-2-carbaldehyde
PubChem CID142058786
Molecular FormulaC27H44N2O4
Molecular Weight460.66 g/mol
Exact Mass460.33
IUPAC Name(8aS)-1,2,3,4,4a,5,6,8a-octahydronaphthalene;N,N-dibutylformamide;(8R)-8-hydroxy-3-oxo-6,7-dihydro-5H-pyrrolizine-2-carbaldehyde
SMILESC1=C[C@H]2CCCCC2CC1.CCCCN(C=O)CCCC.O=CC1=C[C@]2(O)CCCN2C1=O
InChIInChI=1S/C10H16.C9H19NO.C8H9NO3/c1-2-6-10-8-4-3-7-9(10)5-1;1-3-5-7-10(9-11)8-6-4-2;10-5-6-4-8(12)2-1-3-9(8)7(6)11/h1,5,9-10H,2-4,6-8H2;9H,3-8H2,1-2H3;4-5,12H,1-3H2/t9-,10?;;8-/m0.1/s1
InChIKeyWVEOKRZROSMOBG-AUNNKREHSA-N
XLogP4.62
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.66
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (8aS)-1,2,3,4,4a,5,6,8a-octahydronaphthalene;N,N-dibutylformamide;(8R)-8-hydroxy-3-oxo-6,7-dihydro-5H-pyrrolizine-2-carbaldehyde?
The IUPAC name of (8aS)-1,2,3,4,4a,5,6,8a-octahydronaphthalene;N,N-dibutylformamide;(8R)-8-hydroxy-3-oxo-6,7-dihydro-5H-pyrrolizine-2-carbaldehyde (CID 142058786) is (8aS)-1,2,3,4,4a,5,6,8a-octahydronaphthalene;N,N-dibutylformamide;(8R)-8-hydroxy-3-oxo-6,7-dihydro-5H-pyrrolizine-2-carbaldehyde.
What is the SMILES notation for (8aS)-1,2,3,4,4a,5,6,8a-octahydronaphthalene;N,N-dibutylformamide;(8R)-8-hydroxy-3-oxo-6,7-dihydro-5H-pyrrolizine-2-carbaldehyde?
The canonical SMILES for (8aS)-1,2,3,4,4a,5,6,8a-octahydronaphthalene;N,N-dibutylformamide;(8R)-8-hydroxy-3-oxo-6,7-dihydro-5H-pyrrolizine-2-carbaldehyde is C1=C[C@H]2CCCCC2CC1.CCCCN(C=O)CCCC.O=CC1=C[C@]2(O)CCCN2C1=O.
What is the InChIKey of (8aS)-1,2,3,4,4a,5,6,8a-octahydronaphthalene;N,N-dibutylformamide;(8R)-8-hydroxy-3-oxo-6,7-dihydro-5H-pyrrolizine-2-carbaldehyde?
The InChIKey is WVEOKRZROSMOBG-AUNNKREHSA-N. The full InChI is InChI=1S/C10H16.C9H19NO.C8H9NO3/c1-2-6-10-8-4-3-7-9(10)5-1;1-3-5-7-10(9-11)8-6-4-2;10-5-6-4-8(12)2-1-3-9(8)7(6)11/h1,5,9-10H,2-4,6-8H2;9H,3-8H2,1-2H3;4-5,12H,1-3H2/t9-,10?;;8-/m0.1/s1.
What are the key properties of (8aS)-1,2,3,4,4a,5,6,8a-octahydronaphthalene;N,N-dibutylformamide;(8R)-8-hydroxy-3-oxo-6,7-dihydro-5H-pyrrolizine-2-carbaldehyde?
(8aS)-1,2,3,4,4a,5,6,8a-octahydronaphthalene;N,N-dibutylformamide;(8R)-8-hydroxy-3-oxo-6,7-dihydro-5H-pyrrolizine-2-carbaldehyde has a molecular weight of 460.66 g/mol, XLogP of 4.62, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS)-1,2,3,4,4a,5,6,8a-octahydronaphthalene;N,N-dibutylformamide;(8R)-8-hydroxy-3-oxo-6,7-dihydro-5H-pyrrolizine-2-carbaldehyde is sourced from PubChem (CID 142058786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).