(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl) (2R)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

C30H37NO6 — CID 135639390

About (3-benzyl-4,8-dimethyl-2-oxochromen-7-yl) (2R)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl) (2R)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (PubChem CID 135639390) has the molecular formula C30H37NO6 and a molecular weight of 507.63 g/mol. Its IUPAC name is (3-benzyl-4,8-dimethyl-2-oxochromen-7-yl) (2R)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.

Molecular Properties

• Compound Name: (3-benzyl-4,8-dimethyl-2-oxochromen-7-yl) (2R)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
• PubChem CID: 135639390
• Molecular Formula: C30H37NO6
• Molecular Weight: 507.63 g/mol
• Exact Mass: 507.26
• IUPAC Name: (3-benzyl-4,8-dimethyl-2-oxochromen-7-yl) (2R)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
• SMILES: Cc1c(Cc2ccccc2)c(=O)oc2c(C)c(OC(=O)[C@@H](CCC(C)C)NC(=O)OC(C)(C)C)ccc12
• InChI: InChI=1S/C30H37NO6/c1-18(2)13-15-24(31-29(34)37-30(5,6)7)28(33)35-25-16-14-22-19(3)23(17-21-11-9-8-10-12-21)27(32)36-26(22)20(25)4/h8-12,14,16,18,24H,13,15,17H2,1-7H3,(H,31,34)/t24-/m1/s1
• InChIKey: BZHDYRGZHFMPFS-XMMPIXPASA-N
• XLogP: 6.24
• TPSA: 94.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.63
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3-benzyl-4,8-dimethyl-2-oxochromen-7-yl) (2R)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?

The IUPAC name of (3-benzyl-4,8-dimethyl-2-oxochromen-7-yl) (2R)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (CID 135639390) is (3-benzyl-4,8-dimethyl-2-oxochromen-7-yl) (2R)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.

What is the SMILES notation for (3-benzyl-4,8-dimethyl-2-oxochromen-7-yl) (2R)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?

The canonical SMILES for (3-benzyl-4,8-dimethyl-2-oxochromen-7-yl) (2R)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is Cc1c(Cc2ccccc2)c(=O)oc2c(C)c(OC(=O)[C@@H](CCC(C)C)NC(=O)OC(C)(C)C)ccc12.

What is the InChIKey of (3-benzyl-4,8-dimethyl-2-oxochromen-7-yl) (2R)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?

The InChIKey is BZHDYRGZHFMPFS-XMMPIXPASA-N. The full InChI is InChI=1S/C30H37NO6/c1-18(2)13-15-24(31-29(34)37-30(5,6)7)28(33)35-25-16-14-22-19(3)23(17-21-11-9-8-10-12-21)27(32)36-26(22)20(25)4/h8-12,14,16,18,24H,13,15,17H2,1-7H3,(H,31,34)/t24-/m1/s1.

What are the key properties of (3-benzyl-4,8-dimethyl-2-oxochromen-7-yl) (2R)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?

(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl) (2R)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate has a molecular weight of 507.63 g/mol, XLogP of 6.24, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3-benzyl-4,8-dimethyl-2-oxochromen-7-yl) (2R)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is sourced from PubChem (CID 135639390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).