1-O-tert-butyl 2-O-[2-oxo-2-(8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)ethyl] (4S)-4-(methoxymethyl)pyrrolidine-1,2-dicarboxylate

C31H35NO8 — CID 67682510

IUPAC1-O-tert-butyl 2-O-[2-oxo-2-(8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)ethyl] (4S)-4-(methoxymethyl)pyrrolidine-1,2-dicarboxylate
SMILESCOC[C@H]1CC(C(=O)OCC(=O)c2ccc3c(c2)COc2cc4c(cc2-3)CCCC4=O)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C31H35NO8/c1-31(2,3)40-30(36)32-14-18(15-37-4)10-25(32)29(35)39-17-27(34)20-8-9-22-21(11-20)16-38-28-13-23-19(12-24(22)28)6-5-7-26(23)33/h8-9,11-13,18,25H,5-7,10,14-17H2,1-4H3/t18-,25?/m0/s1
InChIKeyRRSPSQSLZMAUSZ-CPFIQGLUSA-N
MW549.62 g/mol
LogP4.76
Rot. Bonds6

About 1-O-tert-butyl 2-O-[2-oxo-2-(8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)ethyl] (4S)-4-(methoxymethyl)pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-[2-oxo-2-(8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)ethyl] (4S)-4-(methoxymethyl)pyrrolidine-1,2-dicarboxylate (PubChem CID 67682510) has the molecular formula C31H35NO8 and a molecular weight of 549.62 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-[2-oxo-2-(8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)ethyl] (4S)-4-(methoxymethyl)pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-[2-oxo-2-(8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)ethyl] (4S)-4-(methoxymethyl)pyrrolidine-1,2-dicarboxylate
PubChem CID67682510
Molecular FormulaC31H35NO8
Molecular Weight549.62 g/mol
Exact Mass549.24
IUPAC Name1-O-tert-butyl 2-O-[2-oxo-2-(8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)ethyl] (4S)-4-(methoxymethyl)pyrrolidine-1,2-dicarboxylate
SMILESCOC[C@H]1CC(C(=O)OCC(=O)c2ccc3c(c2)COc2cc4c(cc2-3)CCCC4=O)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C31H35NO8/c1-31(2,3)40-30(36)32-14-18(15-37-4)10-25(32)29(35)39-17-27(34)20-8-9-22-21(11-20)16-38-28-13-23-19(12-24(22)28)6-5-7-26(23)33/h8-9,11-13,18,25H,5-7,10,14-17H2,1-4H3/t18-,25?/m0/s1
InChIKeyRRSPSQSLZMAUSZ-CPFIQGLUSA-N
XLogP4.76
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.62
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-O-tert-butyl 2-O-[2-oxo-2-(8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)ethyl] (4S)-4-(methoxymethyl)pyrrolidine-1,2-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-[2-oxo-2-(8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)ethyl] (4S)-4-(methoxymethyl)pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-[2-oxo-2-(8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)ethyl] (4S)-4-(methoxymethyl)pyrrolidine-1,2-dicarboxylate (CID 67682510) is 1-O-tert-butyl 2-O-[2-oxo-2-(8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)ethyl] (4S)-4-(methoxymethyl)pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-[2-oxo-2-(8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)ethyl] (4S)-4-(methoxymethyl)pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-[2-oxo-2-(8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)ethyl] (4S)-4-(methoxymethyl)pyrrolidine-1,2-dicarboxylate is COC[C@H]1CC(C(=O)OCC(=O)c2ccc3c(c2)COc2cc4c(cc2-3)CCCC4=O)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of 1-O-tert-butyl 2-O-[2-oxo-2-(8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)ethyl] (4S)-4-(methoxymethyl)pyrrolidine-1,2-dicarboxylate?
The InChIKey is RRSPSQSLZMAUSZ-CPFIQGLUSA-N. The full InChI is InChI=1S/C31H35NO8/c1-31(2,3)40-30(36)32-14-18(15-37-4)10-25(32)29(35)39-17-27(34)20-8-9-22-21(11-20)16-38-28-13-23-19(12-24(22)28)6-5-7-26(23)33/h8-9,11-13,18,25H,5-7,10,14-17H2,1-4H3/t18-,25?/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-[2-oxo-2-(8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)ethyl] (4S)-4-(methoxymethyl)pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-[2-oxo-2-(8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)ethyl] (4S)-4-(methoxymethyl)pyrrolidine-1,2-dicarboxylate has a molecular weight of 549.62 g/mol, XLogP of 4.76, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-[2-oxo-2-(8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)ethyl] (4S)-4-(methoxymethyl)pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 67682510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).