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

C38H55NO8 — CID 58932208

IUPAC[(4E)-2-[(2E,4E)-6,6-dimethyl-7-[3-(3-methylpentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] (4-nitrophenyl) carbonate
SMILESCCC(C)C(C)C1OC1CC(C)(C)/C=C/C=C(\C)C1OC(=O)CC(C)CCC(C)C(OC(=O)Oc2ccc([N+](=O)[O-])cc2)/C=C/C1C
InChIInChI=1S/C38H55NO8/c1-10-25(3)29(7)36-33(45-36)23-38(8,9)21-11-12-27(5)35-28(6)15-20-32(26(4)14-13-24(2)22-34(40)47-35)46-37(41)44-31-18-16-30(17-19-31)39(42)43/h11-12,15-21,24-26,28-29,32-33,35-36H,10,13-14,22-23H2,1-9H3/b20-15+,21-11+,27-12+
InChIKeyHCUIGGMABLRLSE-SVQXUIFQSA-N
MW653.86 g/mol
LogP9.41
Rot. Bonds11

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

[(4E)-2-[(2E,4E)-6,6-dimethyl-7-[3-(3-methylpentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] (4-nitrophenyl) carbonate (PubChem CID 58932208) has the molecular formula C38H55NO8 and a molecular weight of 653.86 g/mol. Its IUPAC name is [(4E)-2-[(2E,4E)-6,6-dimethyl-7-[3-(3-methylpentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] (4-nitrophenyl) carbonate.

Molecular Properties

Compound Name[(4E)-2-[(2E,4E)-6,6-dimethyl-7-[3-(3-methylpentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] (4-nitrophenyl) carbonate
PubChem CID58932208
Molecular FormulaC38H55NO8
Molecular Weight653.86 g/mol
Exact Mass653.39
IUPAC Name[(4E)-2-[(2E,4E)-6,6-dimethyl-7-[3-(3-methylpentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] (4-nitrophenyl) carbonate
SMILESCCC(C)C(C)C1OC1CC(C)(C)/C=C/C=C(\C)C1OC(=O)CC(C)CCC(C)C(OC(=O)Oc2ccc([N+](=O)[O-])cc2)/C=C/C1C
InChIInChI=1S/C38H55NO8/c1-10-25(3)29(7)36-33(45-36)23-38(8,9)21-11-12-27(5)35-28(6)15-20-32(26(4)14-13-24(2)22-34(40)47-35)46-37(41)44-31-18-16-30(17-19-31)39(42)43/h11-12,15-21,24-26,28-29,32-33,35-36H,10,13-14,22-23H2,1-9H3/b20-15+,21-11+,27-12+
InChIKeyHCUIGGMABLRLSE-SVQXUIFQSA-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 [(4E)-2-[(2E,4E)-6,6-dimethyl-7-[3-(3-methylpentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] (4-nitrophenyl) carbonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4E)-2-[(2E,4E)-6,6-dimethyl-7-[3-(3-methylpentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] (4-nitrophenyl) carbonate?
The IUPAC name of [(4E)-2-[(2E,4E)-6,6-dimethyl-7-[3-(3-methylpentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] (4-nitrophenyl) carbonate (CID 58932208) is [(4E)-2-[(2E,4E)-6,6-dimethyl-7-[3-(3-methylpentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] (4-nitrophenyl) carbonate.
What is the SMILES notation for [(4E)-2-[(2E,4E)-6,6-dimethyl-7-[3-(3-methylpentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] (4-nitrophenyl) carbonate?
The canonical SMILES for [(4E)-2-[(2E,4E)-6,6-dimethyl-7-[3-(3-methylpentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] (4-nitrophenyl) carbonate is CCC(C)C(C)C1OC1CC(C)(C)/C=C/C=C(\C)C1OC(=O)CC(C)CCC(C)C(OC(=O)Oc2ccc([N+](=O)[O-])cc2)/C=C/C1C.
What is the InChIKey of [(4E)-2-[(2E,4E)-6,6-dimethyl-7-[3-(3-methylpentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] (4-nitrophenyl) carbonate?
The InChIKey is HCUIGGMABLRLSE-SVQXUIFQSA-N. The full InChI is InChI=1S/C38H55NO8/c1-10-25(3)29(7)36-33(45-36)23-38(8,9)21-11-12-27(5)35-28(6)15-20-32(26(4)14-13-24(2)22-34(40)47-35)46-37(41)44-31-18-16-30(17-19-31)39(42)43/h11-12,15-21,24-26,28-29,32-33,35-36H,10,13-14,22-23H2,1-9H3/b20-15+,21-11+,27-12+.
What are the key properties of [(4E)-2-[(2E,4E)-6,6-dimethyl-7-[3-(3-methylpentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] (4-nitrophenyl) carbonate?
[(4E)-2-[(2E,4E)-6,6-dimethyl-7-[3-(3-methylpentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] (4-nitrophenyl) 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 [(4E)-2-[(2E,4E)-6,6-dimethyl-7-[3-(3-methylpentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] (4-nitrophenyl) carbonate is sourced from PubChem (CID 58932208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).