[(1S,4S,5S,8S,9S)-6,8,9-trimethyl-4-pyridin-3-yl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-phenylcarbamate

C24H28N2O3 — CID 98094985

About [(1S,4S,5S,8S,9S)-6,8,9-trimethyl-4-pyridin-3-yl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-phenylcarbamate

[(1S,4S,5S,8S,9S)-6,8,9-trimethyl-4-pyridin-3-yl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-phenylcarbamate (PubChem CID 98094985) has the molecular formula C24H28N2O3 and a molecular weight of 392.50 g/mol. Its IUPAC name is [(1S,4S,5S,8S,9S)-6,8,9-trimethyl-4-pyridin-3-yl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-phenylcarbamate.

Molecular Properties

• Compound Name: [(1S,4S,5S,8S,9S)-6,8,9-trimethyl-4-pyridin-3-yl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-phenylcarbamate
• PubChem CID: 98094985
• Molecular Formula: C24H28N2O3
• Molecular Weight: 392.50 g/mol
• Exact Mass: 392.21
• IUPAC Name: [(1S,4S,5S,8S,9S)-6,8,9-trimethyl-4-pyridin-3-yl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-phenylcarbamate
• SMILES: CC1=C[C@H](C)[C@@]2(COC(=O)Nc3ccccc3)CO[C@H](c3cccnc3)[C@H]1[C@@H]2C
• InChI: InChI=1S/C24H28N2O3/c1-16-12-17(2)24(15-29-23(27)26-20-9-5-4-6-10-20)14-28-22(21(16)18(24)3)19-8-7-11-25-13-19/h4-13,17-18,21-22H,14-15H2,1-3H3,(H,26,27)/t17-,18-,21+,22+,24-/m0/s1
• InChIKey: YQRAOGFHOGQIAY-MNUPMDHBSA-N
• XLogP: 5.24
• TPSA: 60.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	392.50
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,4S,5S,8S,9S)-6,8,9-trimethyl-4-pyridin-3-yl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-phenylcarbamate?

The IUPAC name of [(1S,4S,5S,8S,9S)-6,8,9-trimethyl-4-pyridin-3-yl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-phenylcarbamate (CID 98094985) is [(1S,4S,5S,8S,9S)-6,8,9-trimethyl-4-pyridin-3-yl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-phenylcarbamate.

What is the SMILES notation for [(1S,4S,5S,8S,9S)-6,8,9-trimethyl-4-pyridin-3-yl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-phenylcarbamate?

The canonical SMILES for [(1S,4S,5S,8S,9S)-6,8,9-trimethyl-4-pyridin-3-yl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-phenylcarbamate is CC1=C[C@H](C)[C@@]2(COC(=O)Nc3ccccc3)CO[C@H](c3cccnc3)[C@H]1[C@@H]2C.

What is the InChIKey of [(1S,4S,5S,8S,9S)-6,8,9-trimethyl-4-pyridin-3-yl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-phenylcarbamate?

The InChIKey is YQRAOGFHOGQIAY-MNUPMDHBSA-N. The full InChI is InChI=1S/C24H28N2O3/c1-16-12-17(2)24(15-29-23(27)26-20-9-5-4-6-10-20)14-28-22(21(16)18(24)3)19-8-7-11-25-13-19/h4-13,17-18,21-22H,14-15H2,1-3H3,(H,26,27)/t17-,18-,21+,22+,24-/m0/s1.

What are the key properties of [(1S,4S,5S,8S,9S)-6,8,9-trimethyl-4-pyridin-3-yl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-phenylcarbamate?

[(1S,4S,5S,8S,9S)-6,8,9-trimethyl-4-pyridin-3-yl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-phenylcarbamate has a molecular weight of 392.50 g/mol, XLogP of 5.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4S,5S,8S,9S)-6,8,9-trimethyl-4-pyridin-3-yl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-phenylcarbamate is sourced from PubChem (CID 98094985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).