methyl (1aS,7aR)-7a-[(5S)-5-(2-aminopiperidin-4-yl)-6-(4-hydroxycyclohexyl)-3-methylhex-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate

C30H46N2O6 — CID 163162488

About methyl (1aS,7aR)-7a-[(5S)-5-(2-aminopiperidin-4-yl)-6-(4-hydroxycyclohexyl)-3-methylhex-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate

methyl (1aS,7aR)-7a-[(5S)-5-(2-aminopiperidin-4-yl)-6-(4-hydroxycyclohexyl)-3-methylhex-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate (PubChem CID 163162488) has the molecular formula C30H46N2O6 and a molecular weight of 530.71 g/mol. Its IUPAC name is methyl (1aS,7aR)-7a-[(5S)-5-(2-aminopiperidin-4-yl)-6-(4-hydroxycyclohexyl)-3-methylhex-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate.

Molecular Properties

• Compound Name: methyl (1aS,7aR)-7a-[(5S)-5-(2-aminopiperidin-4-yl)-6-(4-hydroxycyclohexyl)-3-methylhex-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate
• PubChem CID: 163162488
• Molecular Formula: C30H46N2O6
• Molecular Weight: 530.71 g/mol
• Exact Mass: 530.34
• IUPAC Name: methyl (1aS,7aR)-7a-[(5S)-5-(2-aminopiperidin-4-yl)-6-(4-hydroxycyclohexyl)-3-methylhex-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate
• SMILES: COC(=O)[C@]12O[C@@]1(CC=C(C)C[C@H](CC1CCC(O)CC1)C1CCNC(N)C1)C(=O)C1CCCCC1C2=O
• InChI: InChI=1S/C30H46N2O6/c1-18(15-21(20-12-14-32-25(31)17-20)16-19-7-9-22(33)10-8-19)11-13-29-26(34)23-5-3-4-6-24(23)27(35)30(29,38-29)28(36)37-2/h11,19-25,32-33H,3-10,12-17,31H2,1-2H3/t19?,20?,21-,22?,23?,24?,25?,29+,30+/m1/s1
• InChIKey: BRYSPOOQEWSLNW-MZRNXRJGSA-N
• XLogP: 3.19
• TPSA: 131.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.71
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (1aS,7aR)-7a-[(5S)-5-(2-aminopiperidin-4-yl)-6-(4-hydroxycyclohexyl)-3-methylhex-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate?

The IUPAC name of methyl (1aS,7aR)-7a-[(5S)-5-(2-aminopiperidin-4-yl)-6-(4-hydroxycyclohexyl)-3-methylhex-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate (CID 163162488) is methyl (1aS,7aR)-7a-[(5S)-5-(2-aminopiperidin-4-yl)-6-(4-hydroxycyclohexyl)-3-methylhex-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate.

What is the SMILES notation for methyl (1aS,7aR)-7a-[(5S)-5-(2-aminopiperidin-4-yl)-6-(4-hydroxycyclohexyl)-3-methylhex-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate?

The canonical SMILES for methyl (1aS,7aR)-7a-[(5S)-5-(2-aminopiperidin-4-yl)-6-(4-hydroxycyclohexyl)-3-methylhex-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate is COC(=O)[C@]12O[C@@]1(CC=C(C)C[C@H](CC1CCC(O)CC1)C1CCNC(N)C1)C(=O)C1CCCCC1C2=O.

What is the InChIKey of methyl (1aS,7aR)-7a-[(5S)-5-(2-aminopiperidin-4-yl)-6-(4-hydroxycyclohexyl)-3-methylhex-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate?

The InChIKey is BRYSPOOQEWSLNW-MZRNXRJGSA-N. The full InChI is InChI=1S/C30H46N2O6/c1-18(15-21(20-12-14-32-25(31)17-20)16-19-7-9-22(33)10-8-19)11-13-29-26(34)23-5-3-4-6-24(23)27(35)30(29,38-29)28(36)37-2/h11,19-25,32-33H,3-10,12-17,31H2,1-2H3/t19?,20?,21-,22?,23?,24?,25?,29+,30+/m1/s1.

What are the key properties of methyl (1aS,7aR)-7a-[(5S)-5-(2-aminopiperidin-4-yl)-6-(4-hydroxycyclohexyl)-3-methylhex-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate?

methyl (1aS,7aR)-7a-[(5S)-5-(2-aminopiperidin-4-yl)-6-(4-hydroxycyclohexyl)-3-methylhex-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate has a molecular weight of 530.71 g/mol, XLogP of 3.19, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1aS,7aR)-7a-[(5S)-5-(2-aminopiperidin-4-yl)-6-(4-hydroxycyclohexyl)-3-methylhex-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate is sourced from PubChem (CID 163162488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).