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

C28H45N2O5+ — CID 163140105

IUPAChexyl (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
SMILESCCCCCCOC(=O)[C@]12O[C@@]1(CC=C(C)CCC1CC[NH2+]C(N)C1)C(=O)C1CCCCC1C2=O
InChIInChI=1S/C28H44N2O5/c1-3-4-5-8-17-34-26(33)28-25(32)22-10-7-6-9-21(22)24(31)27(28,35-28)15-13-19(2)11-12-20-14-16-30-23(29)18-20/h13,20-23,30H,3-12,14-18,29H2,1-2H3/p+1/t20?,21?,22?,23?,27-,28-/m0/s1
InChIKeyAHJFIDNRVPWROZ-BTHOXAQSSA-O
MW489.68 g/mol
LogP2.95
Rot. Bonds11

About 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

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 (PubChem CID 163140105) has the molecular formula C28H45N2O5+ and a molecular weight of 489.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namehexyl (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
PubChem CID163140105
Molecular FormulaC28H45N2O5+
Molecular Weight489.68 g/mol
Exact Mass489.33
IUPAC Namehexyl (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
SMILESCCCCCCOC(=O)[C@]12O[C@@]1(CC=C(C)CCC1CC[NH2+]C(N)C1)C(=O)C1CCCCC1C2=O
InChIInChI=1S/C28H44N2O5/c1-3-4-5-8-17-34-26(33)28-25(32)22-10-7-6-9-21(22)24(31)27(28,35-28)15-13-19(2)11-12-20-14-16-30-23(29)18-20/h13,20-23,30H,3-12,14-18,29H2,1-2H3/p+1/t20?,21?,22?,23?,27-,28-/m0/s1
InChIKeyAHJFIDNRVPWROZ-BTHOXAQSSA-O
XLogP2.95
TPSA115.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.68
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCOC(=O)[C@]12O[C@@]1(CC=C(C)CCC1CC[NH2+]C(N)C1)C(=O)C1CCCCC1C2=O.
What is the InChIKey of 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?
The InChIKey is AHJFIDNRVPWROZ-BTHOXAQSSA-O. The full InChI is InChI=1S/C28H44N2O5/c1-3-4-5-8-17-34-26(33)28-25(32)22-10-7-6-9-21(22)24(31)27(28,35-28)15-13-19(2)11-12-20-14-16-30-23(29)18-20/h13,20-23,30H,3-12,14-18,29H2,1-2H3/p+1/t20?,21?,22?,23?,27-,28-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 489.68 g/mol, XLogP of 2.95, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163140105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).