tert-butyl N-[(2S,6E,8E,14E)-15-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]-5-oxopentadeca-6,8,14-trien-2-yl]carbamate

C25H37NO5 — CID 122214829

IUPACtert-butyl N-[(2S,6E,8E,14E)-15-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]-5-oxopentadeca-6,8,14-trien-2-yl]carbamate
SMILESC[C@@H](CCC(=O)/C=C/C=C/CCCC/C=C/C1=C[C@H](C)OC1=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H37NO5/c1-19(26-24(29)31-25(3,4)5)16-17-22(27)15-13-11-9-7-6-8-10-12-14-21-18-20(2)30-23(21)28/h9,11-15,18-20H,6-8,10,16-17H2,1-5H3,(H,26,29)/b11-9+,14-12+,15-13+/t19-,20-/m0/s1
InChIKeySEZZDOJAMQABLW-DVBDYHQXSA-N
MW431.57 g/mol
LogP5.35
Rot. Bonds12

About tert-butyl N-[(2S,6E,8E,14E)-15-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]-5-oxopentadeca-6,8,14-trien-2-yl]carbamate

tert-butyl N-[(2S,6E,8E,14E)-15-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]-5-oxopentadeca-6,8,14-trien-2-yl]carbamate (PubChem CID 122214829) has the molecular formula C25H37NO5 and a molecular weight of 431.57 g/mol. Its IUPAC name is tert-butyl N-[(2S,6E,8E,14E)-15-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]-5-oxopentadeca-6,8,14-trien-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,6E,8E,14E)-15-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]-5-oxopentadeca-6,8,14-trien-2-yl]carbamate
PubChem CID122214829
Molecular FormulaC25H37NO5
Molecular Weight431.57 g/mol
Exact Mass431.27
IUPAC Nametert-butyl N-[(2S,6E,8E,14E)-15-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]-5-oxopentadeca-6,8,14-trien-2-yl]carbamate
SMILESC[C@@H](CCC(=O)/C=C/C=C/CCCC/C=C/C1=C[C@H](C)OC1=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H37NO5/c1-19(26-24(29)31-25(3,4)5)16-17-22(27)15-13-11-9-7-6-8-10-12-14-21-18-20(2)30-23(21)28/h9,11-15,18-20H,6-8,10,16-17H2,1-5H3,(H,26,29)/b11-9+,14-12+,15-13+/t19-,20-/m0/s1
InChIKeySEZZDOJAMQABLW-DVBDYHQXSA-N
XLogP5.35
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.57
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze tert-butyl N-[(2S,6E,8E,14E)-15-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]-5-oxopentadeca-6,8,14-trien-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,6E,8E,14E)-15-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]-5-oxopentadeca-6,8,14-trien-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,6E,8E,14E)-15-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]-5-oxopentadeca-6,8,14-trien-2-yl]carbamate (CID 122214829) is tert-butyl N-[(2S,6E,8E,14E)-15-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]-5-oxopentadeca-6,8,14-trien-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,6E,8E,14E)-15-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]-5-oxopentadeca-6,8,14-trien-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,6E,8E,14E)-15-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]-5-oxopentadeca-6,8,14-trien-2-yl]carbamate is C[C@@H](CCC(=O)/C=C/C=C/CCCC/C=C/C1=C[C@H](C)OC1=O)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S,6E,8E,14E)-15-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]-5-oxopentadeca-6,8,14-trien-2-yl]carbamate?
The InChIKey is SEZZDOJAMQABLW-DVBDYHQXSA-N. The full InChI is InChI=1S/C25H37NO5/c1-19(26-24(29)31-25(3,4)5)16-17-22(27)15-13-11-9-7-6-8-10-12-14-21-18-20(2)30-23(21)28/h9,11-15,18-20H,6-8,10,16-17H2,1-5H3,(H,26,29)/b11-9+,14-12+,15-13+/t19-,20-/m0/s1.
What are the key properties of tert-butyl N-[(2S,6E,8E,14E)-15-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]-5-oxopentadeca-6,8,14-trien-2-yl]carbamate?
tert-butyl N-[(2S,6E,8E,14E)-15-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]-5-oxopentadeca-6,8,14-trien-2-yl]carbamate has a molecular weight of 431.57 g/mol, XLogP of 5.35, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,6E,8E,14E)-15-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]-5-oxopentadeca-6,8,14-trien-2-yl]carbamate is sourced from PubChem (CID 122214829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).