[methyl-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]oxymethyl 2-ethyl-2-methyl-4-[(2-methylpropan-2-yl)oxy]butanoate

C34H47NO10 — CID 142505530

About [methyl-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]oxymethyl 2-ethyl-2-methyl-4-[(2-methylpropan-2-yl)oxy]butanoate

[methyl-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]oxymethyl 2-ethyl-2-methyl-4-[(2-methylpropan-2-yl)oxy]butanoate (PubChem CID 142505530) has the molecular formula C34H47NO10 and a molecular weight of 629.75 g/mol. Its IUPAC name is [methyl-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]oxymethyl 2-ethyl-2-methyl-4-[(2-methylpropan-2-yl)oxy]butanoate.

Molecular Properties

• Compound Name: [methyl-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]oxymethyl 2-ethyl-2-methyl-4-[(2-methylpropan-2-yl)oxy]butanoate
• PubChem CID: 142505530
• Molecular Formula: C34H47NO10
• Molecular Weight: 629.75 g/mol
• Exact Mass: 629.32
• IUPAC Name: [methyl-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]oxymethyl 2-ethyl-2-methyl-4-[(2-methylpropan-2-yl)oxy]butanoate
• SMILES: CCC(C)(CCOC(C)(C)C)C(=O)OCOC(=O)N(C)[C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(OC)c(=O)cc21
• InChI: InChI=1S/C34H47NO10/c1-11-34(5,16-17-45-33(2,3)4)31(37)43-20-44-32(38)35(6)24-14-12-21-18-27(40-8)29(41-9)30(42-10)28(21)22-13-15-26(39-7)25(36)19-23(22)24/h13,15,18-19,24H,11-12,14,16-17,20H2,1-10H3/t24-,34?/m0/s1
• InChIKey: RRRTYLUQTFJHMO-MKRZTQLASA-N
• XLogP: 5.93
• TPSA: 119.06 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.75
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [methyl-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]oxymethyl 2-ethyl-2-methyl-4-[(2-methylpropan-2-yl)oxy]butanoate?

The IUPAC name of [methyl-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]oxymethyl 2-ethyl-2-methyl-4-[(2-methylpropan-2-yl)oxy]butanoate (CID 142505530) is [methyl-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]oxymethyl 2-ethyl-2-methyl-4-[(2-methylpropan-2-yl)oxy]butanoate.

What is the SMILES notation for [methyl-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]oxymethyl 2-ethyl-2-methyl-4-[(2-methylpropan-2-yl)oxy]butanoate?

The canonical SMILES for [methyl-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]oxymethyl 2-ethyl-2-methyl-4-[(2-methylpropan-2-yl)oxy]butanoate is CCC(C)(CCOC(C)(C)C)C(=O)OCOC(=O)N(C)[C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(OC)c(=O)cc21.

What is the InChIKey of [methyl-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]oxymethyl 2-ethyl-2-methyl-4-[(2-methylpropan-2-yl)oxy]butanoate?

The InChIKey is RRRTYLUQTFJHMO-MKRZTQLASA-N. The full InChI is InChI=1S/C34H47NO10/c1-11-34(5,16-17-45-33(2,3)4)31(37)43-20-44-32(38)35(6)24-14-12-21-18-27(40-8)29(41-9)30(42-10)28(21)22-13-15-26(39-7)25(36)19-23(22)24/h13,15,18-19,24H,11-12,14,16-17,20H2,1-10H3/t24-,34?/m0/s1.

What are the key properties of [methyl-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]oxymethyl 2-ethyl-2-methyl-4-[(2-methylpropan-2-yl)oxy]butanoate?

[methyl-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]oxymethyl 2-ethyl-2-methyl-4-[(2-methylpropan-2-yl)oxy]butanoate has a molecular weight of 629.75 g/mol, XLogP of 5.93, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [methyl-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]oxymethyl 2-ethyl-2-methyl-4-[(2-methylpropan-2-yl)oxy]butanoate is sourced from PubChem (CID 142505530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).