2-[8-[4-[hydroxy(oxido)amino]phenyl]-1,3,5-trimethylspiro[bicyclo[4.2.0]octa-2,4-diene-7,4'-oxolane]-2'-yl]-6-methoxy-3,5-dimethylpyran-4-one

C28H32NO6- — CID 163117240

IUPAC2-[8-[4-[hydroxy(oxido)amino]phenyl]-1,3,5-trimethylspiro[bicyclo[4.2.0]octa-2,4-diene-7,4'-oxolane]-2'-yl]-6-methoxy-3,5-dimethylpyran-4-one
SMILESCOc1oc(C2CC3(CO2)C2C(C)=CC(C)=CC2(C)C3c2ccc(N([O-])O)cc2)c(C)c(=O)c1C
InChIInChI=1S/C28H32NO6/c1-15-11-16(2)24-27(5,12-15)25(19-7-9-20(10-8-19)29(31)32)28(24)13-21(34-14-28)23-17(3)22(30)18(4)26(33-6)35-23/h7-12,21,24-25,31H,13-14H2,1-6H3/q-1
InChIKeyGDHTWLWEYXVFTF-UHFFFAOYSA-N
MW478.57 g/mol
LogP5.73
Rot. Bonds4

About 2-[8-[4-[hydroxy(oxido)amino]phenyl]-1,3,5-trimethylspiro[bicyclo[4.2.0]octa-2,4-diene-7,4'-oxolane]-2'-yl]-6-methoxy-3,5-dimethylpyran-4-one

2-[8-[4-[hydroxy(oxido)amino]phenyl]-1,3,5-trimethylspiro[bicyclo[4.2.0]octa-2,4-diene-7,4'-oxolane]-2'-yl]-6-methoxy-3,5-dimethylpyran-4-one (PubChem CID 163117240) has the molecular formula C28H32NO6- and a molecular weight of 478.57 g/mol. Its IUPAC name is 2-[8-[4-[hydroxy(oxido)amino]phenyl]-1,3,5-trimethylspiro[bicyclo[4.2.0]octa-2,4-diene-7,4'-oxolane]-2'-yl]-6-methoxy-3,5-dimethylpyran-4-one.

Molecular Properties

Compound Name2-[8-[4-[hydroxy(oxido)amino]phenyl]-1,3,5-trimethylspiro[bicyclo[4.2.0]octa-2,4-diene-7,4'-oxolane]-2'-yl]-6-methoxy-3,5-dimethylpyran-4-one
PubChem CID163117240
Molecular FormulaC28H32NO6-
Molecular Weight478.57 g/mol
Exact Mass478.22
IUPAC Name2-[8-[4-[hydroxy(oxido)amino]phenyl]-1,3,5-trimethylspiro[bicyclo[4.2.0]octa-2,4-diene-7,4'-oxolane]-2'-yl]-6-methoxy-3,5-dimethylpyran-4-one
SMILESCOc1oc(C2CC3(CO2)C2C(C)=CC(C)=CC2(C)C3c2ccc(N([O-])O)cc2)c(C)c(=O)c1C
InChIInChI=1S/C28H32NO6/c1-15-11-16(2)24-27(5,12-15)25(19-7-9-20(10-8-19)29(31)32)28(24)13-21(34-14-28)23-17(3)22(30)18(4)26(33-6)35-23/h7-12,21,24-25,31H,13-14H2,1-6H3/q-1
InChIKeyGDHTWLWEYXVFTF-UHFFFAOYSA-N
XLogP5.73
TPSA95.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.57
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[8-[4-[hydroxy(oxido)amino]phenyl]-1,3,5-trimethylspiro[bicyclo[4.2.0]octa-2,4-diene-7,4'-oxolane]-2'-yl]-6-methoxy-3,5-dimethylpyran-4-one?
The IUPAC name of 2-[8-[4-[hydroxy(oxido)amino]phenyl]-1,3,5-trimethylspiro[bicyclo[4.2.0]octa-2,4-diene-7,4'-oxolane]-2'-yl]-6-methoxy-3,5-dimethylpyran-4-one (CID 163117240) is 2-[8-[4-[hydroxy(oxido)amino]phenyl]-1,3,5-trimethylspiro[bicyclo[4.2.0]octa-2,4-diene-7,4'-oxolane]-2'-yl]-6-methoxy-3,5-dimethylpyran-4-one.
What is the SMILES notation for 2-[8-[4-[hydroxy(oxido)amino]phenyl]-1,3,5-trimethylspiro[bicyclo[4.2.0]octa-2,4-diene-7,4'-oxolane]-2'-yl]-6-methoxy-3,5-dimethylpyran-4-one?
The canonical SMILES for 2-[8-[4-[hydroxy(oxido)amino]phenyl]-1,3,5-trimethylspiro[bicyclo[4.2.0]octa-2,4-diene-7,4'-oxolane]-2'-yl]-6-methoxy-3,5-dimethylpyran-4-one is COc1oc(C2CC3(CO2)C2C(C)=CC(C)=CC2(C)C3c2ccc(N([O-])O)cc2)c(C)c(=O)c1C.
What is the InChIKey of 2-[8-[4-[hydroxy(oxido)amino]phenyl]-1,3,5-trimethylspiro[bicyclo[4.2.0]octa-2,4-diene-7,4'-oxolane]-2'-yl]-6-methoxy-3,5-dimethylpyran-4-one?
The InChIKey is GDHTWLWEYXVFTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32NO6/c1-15-11-16(2)24-27(5,12-15)25(19-7-9-20(10-8-19)29(31)32)28(24)13-21(34-14-28)23-17(3)22(30)18(4)26(33-6)35-23/h7-12,21,24-25,31H,13-14H2,1-6H3/q-1.
What are the key properties of 2-[8-[4-[hydroxy(oxido)amino]phenyl]-1,3,5-trimethylspiro[bicyclo[4.2.0]octa-2,4-diene-7,4'-oxolane]-2'-yl]-6-methoxy-3,5-dimethylpyran-4-one?
2-[8-[4-[hydroxy(oxido)amino]phenyl]-1,3,5-trimethylspiro[bicyclo[4.2.0]octa-2,4-diene-7,4'-oxolane]-2'-yl]-6-methoxy-3,5-dimethylpyran-4-one has a molecular weight of 478.57 g/mol, XLogP of 5.73, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[4-[hydroxy(oxido)amino]phenyl]-1,3,5-trimethylspiro[bicyclo[4.2.0]octa-2,4-diene-7,4'-oxolane]-2'-yl]-6-methoxy-3,5-dimethylpyran-4-one is sourced from PubChem (CID 163117240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).