tert-butyl (7S,9R)-9-(butoxymethyl)-7-(hydroxymethyl)-4-methyl-5-phenylmethoxy-7,9-dihydro-6H-[1,3]dioxolo[4,5-h]isoquinoline-8-carboxylate

C29H39NO7 — CID 159266558

IUPACtert-butyl (7S,9R)-9-(butoxymethyl)-7-(hydroxymethyl)-4-methyl-5-phenylmethoxy-7,9-dihydro-6H-[1,3]dioxolo[4,5-h]isoquinoline-8-carboxylate
SMILESCCCCOC[C@H]1c2c(c(OCc3ccccc3)c(C)c3c2OCO3)C[C@@H](CO)N1C(=O)OC(C)(C)C
InChIInChI=1S/C29H39NO7/c1-6-7-13-33-17-23-24-22(14-21(15-31)30(23)28(32)37-29(3,4)5)25(19(2)26-27(24)36-18-35-26)34-16-20-11-9-8-10-12-20/h8-12,21,23,31H,6-7,13-18H2,1-5H3/t21-,23-/m0/s1
InChIKeyCWRPZHZSTZVABV-GMAHTHKFSA-N
MW513.63 g/mol
LogP5.31
Rot. Bonds9

About tert-butyl (7S,9R)-9-(butoxymethyl)-7-(hydroxymethyl)-4-methyl-5-phenylmethoxy-7,9-dihydro-6H-[1,3]dioxolo[4,5-h]isoquinoline-8-carboxylate

tert-butyl (7S,9R)-9-(butoxymethyl)-7-(hydroxymethyl)-4-methyl-5-phenylmethoxy-7,9-dihydro-6H-[1,3]dioxolo[4,5-h]isoquinoline-8-carboxylate (PubChem CID 159266558) has the molecular formula C29H39NO7 and a molecular weight of 513.63 g/mol. Its IUPAC name is tert-butyl (7S,9R)-9-(butoxymethyl)-7-(hydroxymethyl)-4-methyl-5-phenylmethoxy-7,9-dihydro-6H-[1,3]dioxolo[4,5-h]isoquinoline-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (7S,9R)-9-(butoxymethyl)-7-(hydroxymethyl)-4-methyl-5-phenylmethoxy-7,9-dihydro-6H-[1,3]dioxolo[4,5-h]isoquinoline-8-carboxylate
PubChem CID159266558
Molecular FormulaC29H39NO7
Molecular Weight513.63 g/mol
Exact Mass513.27
IUPAC Nametert-butyl (7S,9R)-9-(butoxymethyl)-7-(hydroxymethyl)-4-methyl-5-phenylmethoxy-7,9-dihydro-6H-[1,3]dioxolo[4,5-h]isoquinoline-8-carboxylate
SMILESCCCCOC[C@H]1c2c(c(OCc3ccccc3)c(C)c3c2OCO3)C[C@@H](CO)N1C(=O)OC(C)(C)C
InChIInChI=1S/C29H39NO7/c1-6-7-13-33-17-23-24-22(14-21(15-31)30(23)28(32)37-29(3,4)5)25(19(2)26-27(24)36-18-35-26)34-16-20-11-9-8-10-12-20/h8-12,21,23,31H,6-7,13-18H2,1-5H3/t21-,23-/m0/s1
InChIKeyCWRPZHZSTZVABV-GMAHTHKFSA-N
XLogP5.31
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.63
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl (7S,9R)-9-(butoxymethyl)-7-(hydroxymethyl)-4-methyl-5-phenylmethoxy-7,9-dihydro-6H-[1,3]dioxolo[4,5-h]isoquinoline-8-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (7S,9R)-9-(butoxymethyl)-7-(hydroxymethyl)-4-methyl-5-phenylmethoxy-7,9-dihydro-6H-[1,3]dioxolo[4,5-h]isoquinoline-8-carboxylate?
The IUPAC name of tert-butyl (7S,9R)-9-(butoxymethyl)-7-(hydroxymethyl)-4-methyl-5-phenylmethoxy-7,9-dihydro-6H-[1,3]dioxolo[4,5-h]isoquinoline-8-carboxylate (CID 159266558) is tert-butyl (7S,9R)-9-(butoxymethyl)-7-(hydroxymethyl)-4-methyl-5-phenylmethoxy-7,9-dihydro-6H-[1,3]dioxolo[4,5-h]isoquinoline-8-carboxylate.
What is the SMILES notation for tert-butyl (7S,9R)-9-(butoxymethyl)-7-(hydroxymethyl)-4-methyl-5-phenylmethoxy-7,9-dihydro-6H-[1,3]dioxolo[4,5-h]isoquinoline-8-carboxylate?
The canonical SMILES for tert-butyl (7S,9R)-9-(butoxymethyl)-7-(hydroxymethyl)-4-methyl-5-phenylmethoxy-7,9-dihydro-6H-[1,3]dioxolo[4,5-h]isoquinoline-8-carboxylate is CCCCOC[C@H]1c2c(c(OCc3ccccc3)c(C)c3c2OCO3)C[C@@H](CO)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (7S,9R)-9-(butoxymethyl)-7-(hydroxymethyl)-4-methyl-5-phenylmethoxy-7,9-dihydro-6H-[1,3]dioxolo[4,5-h]isoquinoline-8-carboxylate?
The InChIKey is CWRPZHZSTZVABV-GMAHTHKFSA-N. The full InChI is InChI=1S/C29H39NO7/c1-6-7-13-33-17-23-24-22(14-21(15-31)30(23)28(32)37-29(3,4)5)25(19(2)26-27(24)36-18-35-26)34-16-20-11-9-8-10-12-20/h8-12,21,23,31H,6-7,13-18H2,1-5H3/t21-,23-/m0/s1.
What are the key properties of tert-butyl (7S,9R)-9-(butoxymethyl)-7-(hydroxymethyl)-4-methyl-5-phenylmethoxy-7,9-dihydro-6H-[1,3]dioxolo[4,5-h]isoquinoline-8-carboxylate?
tert-butyl (7S,9R)-9-(butoxymethyl)-7-(hydroxymethyl)-4-methyl-5-phenylmethoxy-7,9-dihydro-6H-[1,3]dioxolo[4,5-h]isoquinoline-8-carboxylate has a molecular weight of 513.63 g/mol, XLogP of 5.31, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (7S,9R)-9-(butoxymethyl)-7-(hydroxymethyl)-4-methyl-5-phenylmethoxy-7,9-dihydro-6H-[1,3]dioxolo[4,5-h]isoquinoline-8-carboxylate is sourced from PubChem (CID 159266558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).