(3aS,4R,7aS)-4-hydroxy-2-oxo-7-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4,5,7a-tetrahydro-1-benzofuran-3a-carboxamide

C25H37NO4 — CID 163110127

IUPAC(3aS,4R,7aS)-4-hydroxy-2-oxo-7-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4,5,7a-tetrahydro-1-benzofuran-3a-carboxamide
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CCC1=CC[C@@H](O)[C@@]2(C(N)=O)CC(=O)O[C@@H]12
InChIInChI=1S/C25H37NO4/c1-17(2)8-5-9-18(3)10-6-11-19(4)12-7-13-20-14-15-21(27)25(24(26)29)16-22(28)30-23(20)25/h8,10,12,14,21,23,27H,5-7,9,11,13,15-16H2,1-4H3,(H2,26,29)/b18-10+,19-12+/t21-,23+,25+/m1/s1
InChIKeyJMHANOYCULWORK-NRPNEHDJSA-N
MW415.57 g/mol
LogP4.66
Rot. Bonds10

About (3aS,4R,7aS)-4-hydroxy-2-oxo-7-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4,5,7a-tetrahydro-1-benzofuran-3a-carboxamide

(3aS,4R,7aS)-4-hydroxy-2-oxo-7-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4,5,7a-tetrahydro-1-benzofuran-3a-carboxamide (PubChem CID 163110127) has the molecular formula C25H37NO4 and a molecular weight of 415.57 g/mol. Its IUPAC name is (3aS,4R,7aS)-4-hydroxy-2-oxo-7-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4,5,7a-tetrahydro-1-benzofuran-3a-carboxamide.

Molecular Properties

Compound Name(3aS,4R,7aS)-4-hydroxy-2-oxo-7-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4,5,7a-tetrahydro-1-benzofuran-3a-carboxamide
PubChem CID163110127
Molecular FormulaC25H37NO4
Molecular Weight415.57 g/mol
Exact Mass415.27
IUPAC Name(3aS,4R,7aS)-4-hydroxy-2-oxo-7-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4,5,7a-tetrahydro-1-benzofuran-3a-carboxamide
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CCC1=CC[C@@H](O)[C@@]2(C(N)=O)CC(=O)O[C@@H]12
InChIInChI=1S/C25H37NO4/c1-17(2)8-5-9-18(3)10-6-11-19(4)12-7-13-20-14-15-21(27)25(24(26)29)16-22(28)30-23(20)25/h8,10,12,14,21,23,27H,5-7,9,11,13,15-16H2,1-4H3,(H2,26,29)/b18-10+,19-12+/t21-,23+,25+/m1/s1
InChIKeyJMHANOYCULWORK-NRPNEHDJSA-N
XLogP4.66
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.57
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3aS,4R,7aS)-4-hydroxy-2-oxo-7-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4,5,7a-tetrahydro-1-benzofuran-3a-carboxamide with MolForge

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Related Compounds

4-hydroxy-2-oxo-7-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4,5,7a-tetrahydro-1-benzofuran-3a-carboxamide
CID 163110126
(2R)-4-(4,8-dimethylnona-3,7-dienyl)-2-hydroxy-2H-furan-5-one
CID 162932378
5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraenamide
CID 173416553
7-[(2E)-3,7-dimethylocta-2,6-dienyl]-8-methyl-2-oxaspiro[4.5]dec-8-ene-1,3-dione
CID 89216286
methyl (1R,6S)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-6-methylcyclohex-3-ene-1-carboxylate
CID 138726323
3-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-2,5-dihydrothiophene 1,1-dioxide
CID 164597144
dibutyl (1R,2S)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-4-ene-1,2-dicarboxylate
CID 90326837
(2R)-3-[(3E,7E)-10-[(1R,5R)-1-acetyl-5-hydroxy-2,2-dimethylcyclopentyl]-4,8-dimethyldeca-3,7-dienyl]-2-hydroxy-2H-furan-5-one
CID 163029455
4,6,6-trimethyl-5-(3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl)cyclohex-3-en-1-ol
CID 78412146
(4S)-1-[(3E)-4,8-dimethylnona-3,7-dienyl]-4-methylcyclohexene
CID 169000974
N-[1-(2,6-dimethylhepta-1,5-dienyl)-9-hydroxy-3,6-dioxo-2-oxaspiro[4.5]decan-8-yl]acetamide
CID 73033506
methyl 3-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-ene-1-carboxylate
CID 161325290

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7aS)-4-hydroxy-2-oxo-7-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4,5,7a-tetrahydro-1-benzofuran-3a-carboxamide?
The IUPAC name of (3aS,4R,7aS)-4-hydroxy-2-oxo-7-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4,5,7a-tetrahydro-1-benzofuran-3a-carboxamide (CID 163110127) is (3aS,4R,7aS)-4-hydroxy-2-oxo-7-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4,5,7a-tetrahydro-1-benzofuran-3a-carboxamide.
What is the SMILES notation for (3aS,4R,7aS)-4-hydroxy-2-oxo-7-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4,5,7a-tetrahydro-1-benzofuran-3a-carboxamide?
The canonical SMILES for (3aS,4R,7aS)-4-hydroxy-2-oxo-7-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4,5,7a-tetrahydro-1-benzofuran-3a-carboxamide is CC(C)=CCC/C(C)=C/CC/C(C)=C/CCC1=CC[C@@H](O)[C@@]2(C(N)=O)CC(=O)O[C@@H]12.
What is the InChIKey of (3aS,4R,7aS)-4-hydroxy-2-oxo-7-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4,5,7a-tetrahydro-1-benzofuran-3a-carboxamide?
The InChIKey is JMHANOYCULWORK-NRPNEHDJSA-N. The full InChI is InChI=1S/C25H37NO4/c1-17(2)8-5-9-18(3)10-6-11-19(4)12-7-13-20-14-15-21(27)25(24(26)29)16-22(28)30-23(20)25/h8,10,12,14,21,23,27H,5-7,9,11,13,15-16H2,1-4H3,(H2,26,29)/b18-10+,19-12+/t21-,23+,25+/m1/s1.
What are the key properties of (3aS,4R,7aS)-4-hydroxy-2-oxo-7-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4,5,7a-tetrahydro-1-benzofuran-3a-carboxamide?
(3aS,4R,7aS)-4-hydroxy-2-oxo-7-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4,5,7a-tetrahydro-1-benzofuran-3a-carboxamide has a molecular weight of 415.57 g/mol, XLogP of 4.66, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7aS)-4-hydroxy-2-oxo-7-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4,5,7a-tetrahydro-1-benzofuran-3a-carboxamide is sourced from PubChem (CID 163110127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).