8a-methyl-5-methylidene-3-[[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one

C22H37NO7 — CID 3726252

IUPAC8a-methyl-5-methylidene-3-[[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
SMILESC=C1CCCC2(C)CC3OC(=O)C(CN(C)CC(O)C(O)C(O)C(O)CO)C3CC12
InChIInChI=1S/C22H37NO7/c1-12-5-4-6-22(2)8-18-13(7-15(12)22)14(21(29)30-18)9-23(3)10-16(25)19(27)20(28)17(26)11-24/h13-20,24-28H,1,4-11H2,2-3H3
InChIKeyOLTZZXRGVSYTGW-UHFFFAOYSA-N
MW427.54 g/mol
LogP-0.33
Rot. Bonds8

About 8a-methyl-5-methylidene-3-[[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one

8a-methyl-5-methylidene-3-[[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one (PubChem CID 3726252) has the molecular formula C22H37NO7 and a molecular weight of 427.54 g/mol. Its IUPAC name is 8a-methyl-5-methylidene-3-[[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one.

Molecular Properties

Compound Name8a-methyl-5-methylidene-3-[[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
PubChem CID3726252
Molecular FormulaC22H37NO7
Molecular Weight427.54 g/mol
Exact Mass427.26
IUPAC Name8a-methyl-5-methylidene-3-[[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
SMILESC=C1CCCC2(C)CC3OC(=O)C(CN(C)CC(O)C(O)C(O)C(O)CO)C3CC12
InChIInChI=1S/C22H37NO7/c1-12-5-4-6-22(2)8-18-13(7-15(12)22)14(21(29)30-18)9-23(3)10-16(25)19(27)20(28)17(26)11-24/h13-20,24-28H,1,4-11H2,2-3H3
InChIKeyOLTZZXRGVSYTGW-UHFFFAOYSA-N
XLogP-0.33
TPSA130.69 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.54
LogP ≤ 5-0.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8a-methyl-5-methylidene-3-[[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one?
The IUPAC name of 8a-methyl-5-methylidene-3-[[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one (CID 3726252) is 8a-methyl-5-methylidene-3-[[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one.
What is the SMILES notation for 8a-methyl-5-methylidene-3-[[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one?
The canonical SMILES for 8a-methyl-5-methylidene-3-[[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one is C=C1CCCC2(C)CC3OC(=O)C(CN(C)CC(O)C(O)C(O)C(O)CO)C3CC12.
What is the InChIKey of 8a-methyl-5-methylidene-3-[[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one?
The InChIKey is OLTZZXRGVSYTGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37NO7/c1-12-5-4-6-22(2)8-18-13(7-15(12)22)14(21(29)30-18)9-23(3)10-16(25)19(27)20(28)17(26)11-24/h13-20,24-28H,1,4-11H2,2-3H3.
What are the key properties of 8a-methyl-5-methylidene-3-[[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one?
8a-methyl-5-methylidene-3-[[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one has a molecular weight of 427.54 g/mol, XLogP of -0.33, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8a-methyl-5-methylidene-3-[[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one is sourced from PubChem (CID 3726252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).