1-amino-1-cyclohexa-1,5-dien-1-yl-5,5,7,7-tetramethyl-9-[[2,3,5-trihydroxy-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptan-7-yl]oxy]non-3-en-2-one

C26H41NO7 — CID 123364395

IUPAC1-amino-1-cyclohexa-1,5-dien-1-yl-5,5,7,7-tetramethyl-9-[[2,3,5-trihydroxy-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptan-7-yl]oxy]non-3-en-2-one
SMILESCC(C)(C=CC(=O)C(N)C1=CCCC=C1)CC(C)(C)CCOC1OC2(O)C(CO)C(O)C(O)C12
InChIInChI=1S/C26H41NO7/c1-24(2,11-10-18(29)20(27)16-8-6-5-7-9-16)15-25(3,4)12-13-33-23-19-22(31)21(30)17(14-28)26(19,32)34-23/h6,8-11,17,19-23,28,30-32H,5,7,12-15,27H2,1-4H3
InChIKeyORJVXCWHDVZPKU-UHFFFAOYSA-N
MW479.61 g/mol
LogP1.57
Rot. Bonds11

About 1-amino-1-cyclohexa-1,5-dien-1-yl-5,5,7,7-tetramethyl-9-[[2,3,5-trihydroxy-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptan-7-yl]oxy]non-3-en-2-one

1-amino-1-cyclohexa-1,5-dien-1-yl-5,5,7,7-tetramethyl-9-[[2,3,5-trihydroxy-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptan-7-yl]oxy]non-3-en-2-one (PubChem CID 123364395) has the molecular formula C26H41NO7 and a molecular weight of 479.61 g/mol. Its IUPAC name is 1-amino-1-cyclohexa-1,5-dien-1-yl-5,5,7,7-tetramethyl-9-[[2,3,5-trihydroxy-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptan-7-yl]oxy]non-3-en-2-one.

Molecular Properties

Compound Name1-amino-1-cyclohexa-1,5-dien-1-yl-5,5,7,7-tetramethyl-9-[[2,3,5-trihydroxy-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptan-7-yl]oxy]non-3-en-2-one
PubChem CID123364395
Molecular FormulaC26H41NO7
Molecular Weight479.61 g/mol
Exact Mass479.29
IUPAC Name1-amino-1-cyclohexa-1,5-dien-1-yl-5,5,7,7-tetramethyl-9-[[2,3,5-trihydroxy-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptan-7-yl]oxy]non-3-en-2-one
SMILESCC(C)(C=CC(=O)C(N)C1=CCCC=C1)CC(C)(C)CCOC1OC2(O)C(CO)C(O)C(O)C12
InChIInChI=1S/C26H41NO7/c1-24(2,11-10-18(29)20(27)16-8-6-5-7-9-16)15-25(3,4)12-13-33-23-19-22(31)21(30)17(14-28)26(19,32)34-23/h6,8-11,17,19-23,28,30-32H,5,7,12-15,27H2,1-4H3
InChIKeyORJVXCWHDVZPKU-UHFFFAOYSA-N
XLogP1.57
TPSA142.47 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.61
LogP ≤ 51.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-amino-1-cyclohexa-1,5-dien-1-yl-5,5,7,7-tetramethyl-9-[[2,3,5-trihydroxy-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptan-7-yl]oxy]non-3-en-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-amino-1-cyclohexa-1,5-dien-1-yl-5,5,7,7-tetramethyl-9-[[2,3,5-trihydroxy-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptan-7-yl]oxy]non-3-en-2-one?
The IUPAC name of 1-amino-1-cyclohexa-1,5-dien-1-yl-5,5,7,7-tetramethyl-9-[[2,3,5-trihydroxy-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptan-7-yl]oxy]non-3-en-2-one (CID 123364395) is 1-amino-1-cyclohexa-1,5-dien-1-yl-5,5,7,7-tetramethyl-9-[[2,3,5-trihydroxy-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptan-7-yl]oxy]non-3-en-2-one.
What is the SMILES notation for 1-amino-1-cyclohexa-1,5-dien-1-yl-5,5,7,7-tetramethyl-9-[[2,3,5-trihydroxy-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptan-7-yl]oxy]non-3-en-2-one?
The canonical SMILES for 1-amino-1-cyclohexa-1,5-dien-1-yl-5,5,7,7-tetramethyl-9-[[2,3,5-trihydroxy-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptan-7-yl]oxy]non-3-en-2-one is CC(C)(C=CC(=O)C(N)C1=CCCC=C1)CC(C)(C)CCOC1OC2(O)C(CO)C(O)C(O)C12.
What is the InChIKey of 1-amino-1-cyclohexa-1,5-dien-1-yl-5,5,7,7-tetramethyl-9-[[2,3,5-trihydroxy-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptan-7-yl]oxy]non-3-en-2-one?
The InChIKey is ORJVXCWHDVZPKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41NO7/c1-24(2,11-10-18(29)20(27)16-8-6-5-7-9-16)15-25(3,4)12-13-33-23-19-22(31)21(30)17(14-28)26(19,32)34-23/h6,8-11,17,19-23,28,30-32H,5,7,12-15,27H2,1-4H3.
What are the key properties of 1-amino-1-cyclohexa-1,5-dien-1-yl-5,5,7,7-tetramethyl-9-[[2,3,5-trihydroxy-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptan-7-yl]oxy]non-3-en-2-one?
1-amino-1-cyclohexa-1,5-dien-1-yl-5,5,7,7-tetramethyl-9-[[2,3,5-trihydroxy-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptan-7-yl]oxy]non-3-en-2-one has a molecular weight of 479.61 g/mol, XLogP of 1.57, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-1-cyclohexa-1,5-dien-1-yl-5,5,7,7-tetramethyl-9-[[2,3,5-trihydroxy-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptan-7-yl]oxy]non-3-en-2-one is sourced from PubChem (CID 123364395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).