2-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-(methoxymethoxy)-8-[2-[4-(methoxymethoxy)phenyl]ethyl]-2-methyl-9H-pyrano[2,3-e]isoindol-7-one

C35H45NO6 — CID 135021302

IUPAC2-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-(methoxymethoxy)-8-[2-[4-(methoxymethoxy)phenyl]ethyl]-2-methyl-9H-pyrano[2,3-e]isoindol-7-one
SMILESCOCOc1ccc(CCN2Cc3c(cc(OCOC)c4c3OC(C)(CC/C=C(\C)CCC=C(C)C)C=C4)C2=O)cc1
InChIInChI=1S/C35H45NO6/c1-25(2)9-7-10-26(3)11-8-18-35(4)19-16-29-32(41-24-39-6)21-30-31(33(29)42-35)22-36(34(30)37)20-17-27-12-14-28(15-13-27)40-23-38-5/h9,11-16,19,21H,7-8,10,17-18,20,22-24H2,1-6H3/b26-11+
InChIKeyGJJMBCPUZVSOTB-KBKYJPHKSA-N
MW575.75 g/mol
LogP7.49
Rot. Bonds15

About 2-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-(methoxymethoxy)-8-[2-[4-(methoxymethoxy)phenyl]ethyl]-2-methyl-9H-pyrano[2,3-e]isoindol-7-one

2-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-(methoxymethoxy)-8-[2-[4-(methoxymethoxy)phenyl]ethyl]-2-methyl-9H-pyrano[2,3-e]isoindol-7-one (PubChem CID 135021302) has the molecular formula C35H45NO6 and a molecular weight of 575.75 g/mol. Its IUPAC name is 2-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-(methoxymethoxy)-8-[2-[4-(methoxymethoxy)phenyl]ethyl]-2-methyl-9H-pyrano[2,3-e]isoindol-7-one.

Molecular Properties

Compound Name2-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-(methoxymethoxy)-8-[2-[4-(methoxymethoxy)phenyl]ethyl]-2-methyl-9H-pyrano[2,3-e]isoindol-7-one
PubChem CID135021302
Molecular FormulaC35H45NO6
Molecular Weight575.75 g/mol
Exact Mass575.32
IUPAC Name2-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-(methoxymethoxy)-8-[2-[4-(methoxymethoxy)phenyl]ethyl]-2-methyl-9H-pyrano[2,3-e]isoindol-7-one
SMILESCOCOc1ccc(CCN2Cc3c(cc(OCOC)c4c3OC(C)(CC/C=C(\C)CCC=C(C)C)C=C4)C2=O)cc1
InChIInChI=1S/C35H45NO6/c1-25(2)9-7-10-26(3)11-8-18-35(4)19-16-29-32(41-24-39-6)21-30-31(33(29)42-35)22-36(34(30)37)20-17-27-12-14-28(15-13-27)40-23-38-5/h9,11-16,19,21H,7-8,10,17-18,20,22-24H2,1-6H3/b26-11+
InChIKeyGJJMBCPUZVSOTB-KBKYJPHKSA-N
XLogP7.49
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.75
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-(methoxymethoxy)-8-[2-[4-(methoxymethoxy)phenyl]ethyl]-2-methyl-9H-pyrano[2,3-e]isoindol-7-one?
The IUPAC name of 2-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-(methoxymethoxy)-8-[2-[4-(methoxymethoxy)phenyl]ethyl]-2-methyl-9H-pyrano[2,3-e]isoindol-7-one (CID 135021302) is 2-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-(methoxymethoxy)-8-[2-[4-(methoxymethoxy)phenyl]ethyl]-2-methyl-9H-pyrano[2,3-e]isoindol-7-one.
What is the SMILES notation for 2-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-(methoxymethoxy)-8-[2-[4-(methoxymethoxy)phenyl]ethyl]-2-methyl-9H-pyrano[2,3-e]isoindol-7-one?
The canonical SMILES for 2-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-(methoxymethoxy)-8-[2-[4-(methoxymethoxy)phenyl]ethyl]-2-methyl-9H-pyrano[2,3-e]isoindol-7-one is COCOc1ccc(CCN2Cc3c(cc(OCOC)c4c3OC(C)(CC/C=C(\C)CCC=C(C)C)C=C4)C2=O)cc1.
What is the InChIKey of 2-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-(methoxymethoxy)-8-[2-[4-(methoxymethoxy)phenyl]ethyl]-2-methyl-9H-pyrano[2,3-e]isoindol-7-one?
The InChIKey is GJJMBCPUZVSOTB-KBKYJPHKSA-N. The full InChI is InChI=1S/C35H45NO6/c1-25(2)9-7-10-26(3)11-8-18-35(4)19-16-29-32(41-24-39-6)21-30-31(33(29)42-35)22-36(34(30)37)20-17-27-12-14-28(15-13-27)40-23-38-5/h9,11-16,19,21H,7-8,10,17-18,20,22-24H2,1-6H3/b26-11+.
What are the key properties of 2-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-(methoxymethoxy)-8-[2-[4-(methoxymethoxy)phenyl]ethyl]-2-methyl-9H-pyrano[2,3-e]isoindol-7-one?
2-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-(methoxymethoxy)-8-[2-[4-(methoxymethoxy)phenyl]ethyl]-2-methyl-9H-pyrano[2,3-e]isoindol-7-one has a molecular weight of 575.75 g/mol, XLogP of 7.49, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-(methoxymethoxy)-8-[2-[4-(methoxymethoxy)phenyl]ethyl]-2-methyl-9H-pyrano[2,3-e]isoindol-7-one is sourced from PubChem (CID 135021302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).