hexyl (1aS,7aR)-7a-[(E)-3-methyl-5-(1H-pyrrol-3-yl)pent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate

C27H31NO5 — CID 162991133

IUPAChexyl (1aS,7aR)-7a-[(E)-3-methyl-5-(1H-pyrrol-3-yl)pent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate
SMILESCCCCCCOC(=O)[C@]12O[C@@]1(C/C=C(\C)CCc1cc[nH]c1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C27H31NO5/c1-3-4-5-8-17-32-25(31)27-24(30)22-10-7-6-9-21(22)23(29)26(27,33-27)15-13-19(2)11-12-20-14-16-28-18-20/h6-7,9-10,13-14,16,18,28H,3-5,8,11-12,15,17H2,1-2H3/b19-13+/t26-,27-/m0/s1
InChIKeyBVQBMNMDOQNXRW-IDBUQCOESA-N
MW449.55 g/mol
LogP4.99
Rot. Bonds11

About hexyl (1aS,7aR)-7a-[(E)-3-methyl-5-(1H-pyrrol-3-yl)pent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate

hexyl (1aS,7aR)-7a-[(E)-3-methyl-5-(1H-pyrrol-3-yl)pent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate (PubChem CID 162991133) has the molecular formula C27H31NO5 and a molecular weight of 449.55 g/mol. Its IUPAC name is hexyl (1aS,7aR)-7a-[(E)-3-methyl-5-(1H-pyrrol-3-yl)pent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate.

Molecular Properties

Compound Namehexyl (1aS,7aR)-7a-[(E)-3-methyl-5-(1H-pyrrol-3-yl)pent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate
PubChem CID162991133
Molecular FormulaC27H31NO5
Molecular Weight449.55 g/mol
Exact Mass449.22
IUPAC Namehexyl (1aS,7aR)-7a-[(E)-3-methyl-5-(1H-pyrrol-3-yl)pent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate
SMILESCCCCCCOC(=O)[C@]12O[C@@]1(C/C=C(\C)CCc1cc[nH]c1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C27H31NO5/c1-3-4-5-8-17-32-25(31)27-24(30)22-10-7-6-9-21(22)23(29)26(27,33-27)15-13-19(2)11-12-20-14-16-28-18-20/h6-7,9-10,13-14,16,18,28H,3-5,8,11-12,15,17H2,1-2H3/b19-13+/t26-,27-/m0/s1
InChIKeyBVQBMNMDOQNXRW-IDBUQCOESA-N
XLogP4.99
TPSA88.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

hexyl 7a-[3-methyl-5-(2H-pyrrol-4-yl)pent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate
CID 163166573
hexyl (1aS,7aR)-7a-[(E,5R)-5-(2-amino-4-pyridinyl)-6-(4-hydroxyphenyl)-3-methylhex-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate
CID 162793968
hexyl 7a-(3-methylbut-2-enyl)-3-(2-methylpropyl)-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate
CID 162824035
hexyl (1aS,7aR)-7a-[(E,5R)-5-(6-amino-1,2-dihydropyridin-4-yl)-3-methyl-5-[(N'-methylcarbamimidoyl)amino]pent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate
CID 163136796
2-(methylaminomethyl)hexyl 7a-(3-methylbut-2-enyl)-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate
CID 162837100
[(2R)-2-(methylaminomethyl)hexyl] (1aS,7aR)-7a-[(E)-5-(6-amino-1,2-dihydropyridin-4-yl)-3-methylpent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate
CID 163182485
dipentyl fluorene-9,9-dicarboxylate
CID 126715860
dioctyl 1,3-benzodioxole-2,2-dicarboxylate
CID 139836518
hexyl (1aS,7aR)-7a-[5-(2-aminopiperidin-1-ium-4-yl)-3-methylpent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate
CID 163140105
1-O-decyl 10-O-(3-phenylpropyl) decanedioate
CID 91710196
1-O-octyl 4-O-(3-phenylpropyl) (E)-but-2-enedioate
CID 91710158
ethyl (1aR,7aS)-7a-(4-ethylphenyl)-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate
CID 7460050

Frequently Asked Questions

What is the IUPAC name of hexyl (1aS,7aR)-7a-[(E)-3-methyl-5-(1H-pyrrol-3-yl)pent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate?
The IUPAC name of hexyl (1aS,7aR)-7a-[(E)-3-methyl-5-(1H-pyrrol-3-yl)pent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate (CID 162991133) is hexyl (1aS,7aR)-7a-[(E)-3-methyl-5-(1H-pyrrol-3-yl)pent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate.
What is the SMILES notation for hexyl (1aS,7aR)-7a-[(E)-3-methyl-5-(1H-pyrrol-3-yl)pent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate?
The canonical SMILES for hexyl (1aS,7aR)-7a-[(E)-3-methyl-5-(1H-pyrrol-3-yl)pent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate is CCCCCCOC(=O)[C@]12O[C@@]1(C/C=C(\C)CCc1cc[nH]c1)C(=O)c1ccccc1C2=O.
What is the InChIKey of hexyl (1aS,7aR)-7a-[(E)-3-methyl-5-(1H-pyrrol-3-yl)pent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate?
The InChIKey is BVQBMNMDOQNXRW-IDBUQCOESA-N. The full InChI is InChI=1S/C27H31NO5/c1-3-4-5-8-17-32-25(31)27-24(30)22-10-7-6-9-21(22)23(29)26(27,33-27)15-13-19(2)11-12-20-14-16-28-18-20/h6-7,9-10,13-14,16,18,28H,3-5,8,11-12,15,17H2,1-2H3/b19-13+/t26-,27-/m0/s1.
What are the key properties of hexyl (1aS,7aR)-7a-[(E)-3-methyl-5-(1H-pyrrol-3-yl)pent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate?
hexyl (1aS,7aR)-7a-[(E)-3-methyl-5-(1H-pyrrol-3-yl)pent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate has a molecular weight of 449.55 g/mol, XLogP of 4.99, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl (1aS,7aR)-7a-[(E)-3-methyl-5-(1H-pyrrol-3-yl)pent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate is sourced from PubChem (CID 162991133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).