[1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxo-6-(propan-2-ylcarbamoyloxy)xanthen-3-yl] N-propan-2-ylcarbamate

C32H40N2O8 — CID 162658431

About [1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxo-6-(propan-2-ylcarbamoyloxy)xanthen-3-yl] N-propan-2-ylcarbamate

[1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxo-6-(propan-2-ylcarbamoyloxy)xanthen-3-yl] N-propan-2-ylcarbamate (PubChem CID 162658431) has the molecular formula C32H40N2O8 and a molecular weight of 580.68 g/mol. Its IUPAC name is [1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxo-6-(propan-2-ylcarbamoyloxy)xanthen-3-yl] N-propan-2-ylcarbamate.

Molecular Properties

• Compound Name: [1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxo-6-(propan-2-ylcarbamoyloxy)xanthen-3-yl] N-propan-2-ylcarbamate
• PubChem CID: 162658431
• Molecular Formula: C32H40N2O8
• Molecular Weight: 580.68 g/mol
• Exact Mass: 580.28
• IUPAC Name: [1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxo-6-(propan-2-ylcarbamoyloxy)xanthen-3-yl] N-propan-2-ylcarbamate
• SMILES: COc1c(OC(=O)NC(C)C)cc2oc3cc(OC(=O)NC(C)C)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C
• InChI: InChI=1S/C32H40N2O8/c1-16(2)10-12-20-22(41-31(37)33-18(5)6)14-24-27(28(20)35)29(36)26-21(13-11-17(3)4)30(39-9)25(15-23(26)40-24)42-32(38)34-19(7)8/h10-11,14-15,18-19,35H,12-13H2,1-9H3,(H,33,37)(H,34,38)
• InChIKey: LKMRJPSBRJTRSZ-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 136.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.68
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxo-6-(propan-2-ylcarbamoyloxy)xanthen-3-yl] N-propan-2-ylcarbamate?

The IUPAC name of [1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxo-6-(propan-2-ylcarbamoyloxy)xanthen-3-yl] N-propan-2-ylcarbamate (CID 162658431) is [1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxo-6-(propan-2-ylcarbamoyloxy)xanthen-3-yl] N-propan-2-ylcarbamate.

What is the SMILES notation for [1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxo-6-(propan-2-ylcarbamoyloxy)xanthen-3-yl] N-propan-2-ylcarbamate?

The canonical SMILES for [1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxo-6-(propan-2-ylcarbamoyloxy)xanthen-3-yl] N-propan-2-ylcarbamate is COc1c(OC(=O)NC(C)C)cc2oc3cc(OC(=O)NC(C)C)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C.

What is the InChIKey of [1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxo-6-(propan-2-ylcarbamoyloxy)xanthen-3-yl] N-propan-2-ylcarbamate?

The InChIKey is LKMRJPSBRJTRSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N2O8/c1-16(2)10-12-20-22(41-31(37)33-18(5)6)14-24-27(28(20)35)29(36)26-21(13-11-17(3)4)30(39-9)25(15-23(26)40-24)42-32(38)34-19(7)8/h10-11,14-15,18-19,35H,12-13H2,1-9H3,(H,33,37)(H,34,38).

What are the key properties of [1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxo-6-(propan-2-ylcarbamoyloxy)xanthen-3-yl] N-propan-2-ylcarbamate?

[1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxo-6-(propan-2-ylcarbamoyloxy)xanthen-3-yl] N-propan-2-ylcarbamate has a molecular weight of 580.68 g/mol, XLogP of 6.67, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxo-6-(propan-2-ylcarbamoyloxy)xanthen-3-yl] N-propan-2-ylcarbamate is sourced from PubChem (CID 162658431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).