8-[[bis(2-methylpropyl)amino]methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-4a,5,6,7,8,8a-hexahydrochromen-4-one

C26H37NO5 — CID 74784577

IUPAC8-[[bis(2-methylpropyl)amino]methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESCC(C)CN(CC(C)C)CC1C(O)CCC2C(=O)C(c3ccc4c(c3)OCCO4)=COC21
InChIInChI=1S/C26H37NO5/c1-16(2)12-27(13-17(3)4)14-20-22(28)7-6-19-25(29)21(15-32-26(19)20)18-5-8-23-24(11-18)31-10-9-30-23/h5,8,11,15-17,19-20,22,26,28H,6-7,9-10,12-14H2,1-4H3
InChIKeyUCKJBLGEVSNBRW-UHFFFAOYSA-N
MW443.58 g/mol
LogP3.77
Rot. Bonds7

About 8-[[bis(2-methylpropyl)amino]methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-4a,5,6,7,8,8a-hexahydrochromen-4-one

8-[[bis(2-methylpropyl)amino]methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-4a,5,6,7,8,8a-hexahydrochromen-4-one (PubChem CID 74784577) has the molecular formula C26H37NO5 and a molecular weight of 443.58 g/mol. Its IUPAC name is 8-[[bis(2-methylpropyl)amino]methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-4a,5,6,7,8,8a-hexahydrochromen-4-one.

Molecular Properties

Compound Name8-[[bis(2-methylpropyl)amino]methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-4a,5,6,7,8,8a-hexahydrochromen-4-one
PubChem CID74784577
Molecular FormulaC26H37NO5
Molecular Weight443.58 g/mol
Exact Mass443.27
IUPAC Name8-[[bis(2-methylpropyl)amino]methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESCC(C)CN(CC(C)C)CC1C(O)CCC2C(=O)C(c3ccc4c(c3)OCCO4)=COC21
InChIInChI=1S/C26H37NO5/c1-16(2)12-27(13-17(3)4)14-20-22(28)7-6-19-25(29)21(15-32-26(19)20)18-5-8-23-24(11-18)31-10-9-30-23/h5,8,11,15-17,19-20,22,26,28H,6-7,9-10,12-14H2,1-4H3
InChIKeyUCKJBLGEVSNBRW-UHFFFAOYSA-N
XLogP3.77
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.58
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 8-[[bis(2-methylpropyl)amino]methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-4a,5,6,7,8,8a-hexahydrochromen-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[[bis(2-methylpropyl)amino]methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The IUPAC name of 8-[[bis(2-methylpropyl)amino]methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-4a,5,6,7,8,8a-hexahydrochromen-4-one (CID 74784577) is 8-[[bis(2-methylpropyl)amino]methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-4a,5,6,7,8,8a-hexahydrochromen-4-one.
What is the SMILES notation for 8-[[bis(2-methylpropyl)amino]methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The canonical SMILES for 8-[[bis(2-methylpropyl)amino]methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-4a,5,6,7,8,8a-hexahydrochromen-4-one is CC(C)CN(CC(C)C)CC1C(O)CCC2C(=O)C(c3ccc4c(c3)OCCO4)=COC21.
What is the InChIKey of 8-[[bis(2-methylpropyl)amino]methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The InChIKey is UCKJBLGEVSNBRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37NO5/c1-16(2)12-27(13-17(3)4)14-20-22(28)7-6-19-25(29)21(15-32-26(19)20)18-5-8-23-24(11-18)31-10-9-30-23/h5,8,11,15-17,19-20,22,26,28H,6-7,9-10,12-14H2,1-4H3.
What are the key properties of 8-[[bis(2-methylpropyl)amino]methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-4a,5,6,7,8,8a-hexahydrochromen-4-one?
8-[[bis(2-methylpropyl)amino]methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-4a,5,6,7,8,8a-hexahydrochromen-4-one has a molecular weight of 443.58 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[bis(2-methylpropyl)amino]methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-4a,5,6,7,8,8a-hexahydrochromen-4-one is sourced from PubChem (CID 74784577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).