2-[amino-(2,2,5-trimethyl-1,3-dioxan-5-yl)methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-ol

C21H33NO4 — CID 67900201

IUPAC2-[amino-(2,2,5-trimethyl-1,3-dioxan-5-yl)methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-ol
SMILESCc1c(C)c2c(c(C)c1O)CCC(C)(C(N)C1(C)COC(C)(C)OC1)O2
InChIInChI=1S/C21H33NO4/c1-12-13(2)17-15(14(3)16(12)23)8-9-21(7,26-17)18(22)20(6)10-24-19(4,5)25-11-20/h18,23H,8-11,22H2,1-7H3
InChIKeyYUBCNEUGKUGDMJ-UHFFFAOYSA-N
MW363.50 g/mol
LogP3.52
Rot. Bonds2

About 2-[amino-(2,2,5-trimethyl-1,3-dioxan-5-yl)methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-ol

2-[amino-(2,2,5-trimethyl-1,3-dioxan-5-yl)methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-ol (PubChem CID 67900201) has the molecular formula C21H33NO4 and a molecular weight of 363.50 g/mol. Its IUPAC name is 2-[amino-(2,2,5-trimethyl-1,3-dioxan-5-yl)methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-ol.

Molecular Properties

Compound Name2-[amino-(2,2,5-trimethyl-1,3-dioxan-5-yl)methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-ol
PubChem CID67900201
Molecular FormulaC21H33NO4
Molecular Weight363.50 g/mol
Exact Mass363.24
IUPAC Name2-[amino-(2,2,5-trimethyl-1,3-dioxan-5-yl)methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-ol
SMILESCc1c(C)c2c(c(C)c1O)CCC(C)(C(N)C1(C)COC(C)(C)OC1)O2
InChIInChI=1S/C21H33NO4/c1-12-13(2)17-15(14(3)16(12)23)8-9-21(7,26-17)18(22)20(6)10-24-19(4,5)25-11-20/h18,23H,8-11,22H2,1-7H3
InChIKeyYUBCNEUGKUGDMJ-UHFFFAOYSA-N
XLogP3.52
TPSA73.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.50
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[amino-(2,2,5-trimethyl-1,3-dioxan-5-yl)methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-ol?
The IUPAC name of 2-[amino-(2,2,5-trimethyl-1,3-dioxan-5-yl)methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-ol (CID 67900201) is 2-[amino-(2,2,5-trimethyl-1,3-dioxan-5-yl)methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-ol.
What is the SMILES notation for 2-[amino-(2,2,5-trimethyl-1,3-dioxan-5-yl)methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-ol?
The canonical SMILES for 2-[amino-(2,2,5-trimethyl-1,3-dioxan-5-yl)methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-ol is Cc1c(C)c2c(c(C)c1O)CCC(C)(C(N)C1(C)COC(C)(C)OC1)O2.
What is the InChIKey of 2-[amino-(2,2,5-trimethyl-1,3-dioxan-5-yl)methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-ol?
The InChIKey is YUBCNEUGKUGDMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO4/c1-12-13(2)17-15(14(3)16(12)23)8-9-21(7,26-17)18(22)20(6)10-24-19(4,5)25-11-20/h18,23H,8-11,22H2,1-7H3.
What are the key properties of 2-[amino-(2,2,5-trimethyl-1,3-dioxan-5-yl)methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-ol?
2-[amino-(2,2,5-trimethyl-1,3-dioxan-5-yl)methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-ol has a molecular weight of 363.50 g/mol, XLogP of 3.52, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino-(2,2,5-trimethyl-1,3-dioxan-5-yl)methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-ol is sourced from PubChem (CID 67900201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).