(4-nitrophenyl) [(4E)-3,7,7,10-tetramethyl-2-[(2E,4E)-6-methyl-7-[3-(3-methylpentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-1-oxacyclododec-4-en-6-yl] carbonate

C38H55NO8 — CID 58619164

IUPAC(4-nitrophenyl) [(4E)-3,7,7,10-tetramethyl-2-[(2E,4E)-6-methyl-7-[3-(3-methylpentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-1-oxacyclododec-4-en-6-yl] carbonate
SMILESCCC(C)C(C)C1OC1CC(C)/C=C/C=C(\C)C1OC(=O)CC(C)CCC(C)(C)C(OC(=O)Oc2ccc([N+](=O)[O-])cc2)/C=C/C1C
InChIInChI=1S/C38H55NO8/c1-10-26(4)29(7)36-32(45-36)22-24(2)12-11-13-27(5)35-28(6)14-19-33(38(8,9)21-20-25(3)23-34(40)47-35)46-37(41)44-31-17-15-30(16-18-31)39(42)43/h11-19,24-26,28-29,32-33,35-36H,10,20-23H2,1-9H3/b12-11+,19-14+,27-13+
InChIKeyKCARYFNZBZXTJA-XTCPMCEZSA-N
MW653.86 g/mol
LogP9.41
Rot. Bonds11

About (4-nitrophenyl) [(4E)-3,7,7,10-tetramethyl-2-[(2E,4E)-6-methyl-7-[3-(3-methylpentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-1-oxacyclododec-4-en-6-yl] carbonate

(4-nitrophenyl) [(4E)-3,7,7,10-tetramethyl-2-[(2E,4E)-6-methyl-7-[3-(3-methylpentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-1-oxacyclododec-4-en-6-yl] carbonate (PubChem CID 58619164) has the molecular formula C38H55NO8 and a molecular weight of 653.86 g/mol. Its IUPAC name is (4-nitrophenyl) [(4E)-3,7,7,10-tetramethyl-2-[(2E,4E)-6-methyl-7-[3-(3-methylpentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-1-oxacyclododec-4-en-6-yl] carbonate.

Molecular Properties

Compound Name(4-nitrophenyl) [(4E)-3,7,7,10-tetramethyl-2-[(2E,4E)-6-methyl-7-[3-(3-methylpentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-1-oxacyclododec-4-en-6-yl] carbonate
PubChem CID58619164
Molecular FormulaC38H55NO8
Molecular Weight653.86 g/mol
Exact Mass653.39
IUPAC Name(4-nitrophenyl) [(4E)-3,7,7,10-tetramethyl-2-[(2E,4E)-6-methyl-7-[3-(3-methylpentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-1-oxacyclododec-4-en-6-yl] carbonate
SMILESCCC(C)C(C)C1OC1CC(C)/C=C/C=C(\C)C1OC(=O)CC(C)CCC(C)(C)C(OC(=O)Oc2ccc([N+](=O)[O-])cc2)/C=C/C1C
InChIInChI=1S/C38H55NO8/c1-10-26(4)29(7)36-32(45-36)22-24(2)12-11-13-27(5)35-28(6)14-19-33(38(8,9)21-20-25(3)23-34(40)47-35)46-37(41)44-31-17-15-30(16-18-31)39(42)43/h11-19,24-26,28-29,32-33,35-36H,10,20-23H2,1-9H3/b12-11+,19-14+,27-13+
InChIKeyKCARYFNZBZXTJA-XTCPMCEZSA-N
XLogP9.41
TPSA117.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.86
LogP ≤ 59.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (4-nitrophenyl) [(4E)-3,7,7,10-tetramethyl-2-[(2E,4E)-6-methyl-7-[3-(3-methylpentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-1-oxacyclododec-4-en-6-yl] carbonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) [(4E)-3,7,7,10-tetramethyl-2-[(2E,4E)-6-methyl-7-[3-(3-methylpentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-1-oxacyclododec-4-en-6-yl] carbonate?
The IUPAC name of (4-nitrophenyl) [(4E)-3,7,7,10-tetramethyl-2-[(2E,4E)-6-methyl-7-[3-(3-methylpentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-1-oxacyclododec-4-en-6-yl] carbonate (CID 58619164) is (4-nitrophenyl) [(4E)-3,7,7,10-tetramethyl-2-[(2E,4E)-6-methyl-7-[3-(3-methylpentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-1-oxacyclododec-4-en-6-yl] carbonate.
What is the SMILES notation for (4-nitrophenyl) [(4E)-3,7,7,10-tetramethyl-2-[(2E,4E)-6-methyl-7-[3-(3-methylpentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-1-oxacyclododec-4-en-6-yl] carbonate?
The canonical SMILES for (4-nitrophenyl) [(4E)-3,7,7,10-tetramethyl-2-[(2E,4E)-6-methyl-7-[3-(3-methylpentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-1-oxacyclododec-4-en-6-yl] carbonate is CCC(C)C(C)C1OC1CC(C)/C=C/C=C(\C)C1OC(=O)CC(C)CCC(C)(C)C(OC(=O)Oc2ccc([N+](=O)[O-])cc2)/C=C/C1C.
What is the InChIKey of (4-nitrophenyl) [(4E)-3,7,7,10-tetramethyl-2-[(2E,4E)-6-methyl-7-[3-(3-methylpentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-1-oxacyclododec-4-en-6-yl] carbonate?
The InChIKey is KCARYFNZBZXTJA-XTCPMCEZSA-N. The full InChI is InChI=1S/C38H55NO8/c1-10-26(4)29(7)36-32(45-36)22-24(2)12-11-13-27(5)35-28(6)14-19-33(38(8,9)21-20-25(3)23-34(40)47-35)46-37(41)44-31-17-15-30(16-18-31)39(42)43/h11-19,24-26,28-29,32-33,35-36H,10,20-23H2,1-9H3/b12-11+,19-14+,27-13+.
What are the key properties of (4-nitrophenyl) [(4E)-3,7,7,10-tetramethyl-2-[(2E,4E)-6-methyl-7-[3-(3-methylpentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-1-oxacyclododec-4-en-6-yl] carbonate?
(4-nitrophenyl) [(4E)-3,7,7,10-tetramethyl-2-[(2E,4E)-6-methyl-7-[3-(3-methylpentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-1-oxacyclododec-4-en-6-yl] carbonate has a molecular weight of 653.86 g/mol, XLogP of 9.41, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) [(4E)-3,7,7,10-tetramethyl-2-[(2E,4E)-6-methyl-7-[3-(3-methylpentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-1-oxacyclododec-4-en-6-yl] carbonate is sourced from PubChem (CID 58619164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).