tert-butyl N-[(6aS,9R,10aR)-6a,9,10,10a-tetrahydro-6H-benzo[c]chromen-9-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C23H31NO5 — CID 10716054

About tert-butyl N-[(6aS,9R,10aR)-6a,9,10,10a-tetrahydro-6H-benzo[c]chromen-9-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[(6aS,9R,10aR)-6a,9,10,10a-tetrahydro-6H-benzo[c]chromen-9-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 10716054) has the molecular formula C23H31NO5 and a molecular weight of 401.50 g/mol. Its IUPAC name is tert-butyl N-[(6aS,9R,10aR)-6a,9,10,10a-tetrahydro-6H-benzo[c]chromen-9-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(6aS,9R,10aR)-6a,9,10,10a-tetrahydro-6H-benzo[c]chromen-9-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• PubChem CID: 10716054
• Molecular Formula: C23H31NO5
• Molecular Weight: 401.50 g/mol
• Exact Mass: 401.22
• IUPAC Name: tert-butyl N-[(6aS,9R,10aR)-6a,9,10,10a-tetrahydro-6H-benzo[c]chromen-9-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• SMILES: CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)[C@H]1C=C[C@@H]2COc3ccccc3[C@@H]2C1
• InChI: InChI=1S/C23H31NO5/c1-22(2,3)28-20(25)24(21(26)29-23(4,5)6)16-12-11-15-14-27-19-10-8-7-9-17(19)18(15)13-16/h7-12,15-16,18H,13-14H2,1-6H3/t15-,16+,18-/m1/s1
• InChIKey: FMNXDZDPUVFEGS-SOLBZPMBSA-N
• XLogP: 5.28
• TPSA: 65.07 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	401.50
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(6aS,9R,10aR)-6a,9,10,10a-tetrahydro-6H-benzo[c]chromen-9-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The IUPAC name of tert-butyl N-[(6aS,9R,10aR)-6a,9,10,10a-tetrahydro-6H-benzo[c]chromen-9-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 10716054) is tert-butyl N-[(6aS,9R,10aR)-6a,9,10,10a-tetrahydro-6H-benzo[c]chromen-9-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

What is the SMILES notation for tert-butyl N-[(6aS,9R,10aR)-6a,9,10,10a-tetrahydro-6H-benzo[c]chromen-9-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The canonical SMILES for tert-butyl N-[(6aS,9R,10aR)-6a,9,10,10a-tetrahydro-6H-benzo[c]chromen-9-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)[C@H]1C=C[C@@H]2COc3ccccc3[C@@H]2C1.

What is the InChIKey of tert-butyl N-[(6aS,9R,10aR)-6a,9,10,10a-tetrahydro-6H-benzo[c]chromen-9-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The InChIKey is FMNXDZDPUVFEGS-SOLBZPMBSA-N. The full InChI is InChI=1S/C23H31NO5/c1-22(2,3)28-20(25)24(21(26)29-23(4,5)6)16-12-11-15-14-27-19-10-8-7-9-17(19)18(15)13-16/h7-12,15-16,18H,13-14H2,1-6H3/t15-,16+,18-/m1/s1.

What are the key properties of tert-butyl N-[(6aS,9R,10aR)-6a,9,10,10a-tetrahydro-6H-benzo[c]chromen-9-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

tert-butyl N-[(6aS,9R,10aR)-6a,9,10,10a-tetrahydro-6H-benzo[c]chromen-9-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 401.50 g/mol, XLogP of 5.28, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(6aS,9R,10aR)-6a,9,10,10a-tetrahydro-6H-benzo[c]chromen-9-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 10716054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).