[(5R,7S,8R)-3-methyl-7-propan-2-yl-5-(propan-2-yloxymethyl)-2,6-dioxa-3-azabicyclo[3.2.1]octan-8-yl]oxy-propan-2-ylphosphinic acid

C16H32NO6P — CID 58922372

IUPAC[(5R,7S,8R)-3-methyl-7-propan-2-yl-5-(propan-2-yloxymethyl)-2,6-dioxa-3-azabicyclo[3.2.1]octan-8-yl]oxy-propan-2-ylphosphinic acid
SMILESCC(C)OC[C@@]12CN(C)OC([C@H](C(C)C)O1)[C@H]2OP(=O)(O)C(C)C
InChIInChI=1S/C16H32NO6P/c1-10(2)13-14-15(23-24(18,19)12(5)6)16(21-13,8-17(7)22-14)9-20-11(3)4/h10-15H,8-9H2,1-7H3,(H,18,19)/t13-,14?,15+,16+/m0/s1
InChIKeyZUJLBDZOUOLGAK-QWICORGASA-N
MW365.41 g/mol
LogP2.43
Rot. Bonds7

About [(5R,7S,8R)-3-methyl-7-propan-2-yl-5-(propan-2-yloxymethyl)-2,6-dioxa-3-azabicyclo[3.2.1]octan-8-yl]oxy-propan-2-ylphosphinic acid

[(5R,7S,8R)-3-methyl-7-propan-2-yl-5-(propan-2-yloxymethyl)-2,6-dioxa-3-azabicyclo[3.2.1]octan-8-yl]oxy-propan-2-ylphosphinic acid (PubChem CID 58922372) has the molecular formula C16H32NO6P and a molecular weight of 365.41 g/mol. Its IUPAC name is [(5R,7S,8R)-3-methyl-7-propan-2-yl-5-(propan-2-yloxymethyl)-2,6-dioxa-3-azabicyclo[3.2.1]octan-8-yl]oxy-propan-2-ylphosphinic acid.

Molecular Properties

Compound Name[(5R,7S,8R)-3-methyl-7-propan-2-yl-5-(propan-2-yloxymethyl)-2,6-dioxa-3-azabicyclo[3.2.1]octan-8-yl]oxy-propan-2-ylphosphinic acid
PubChem CID58922372
Molecular FormulaC16H32NO6P
Molecular Weight365.41 g/mol
Exact Mass365.20
IUPAC Name[(5R,7S,8R)-3-methyl-7-propan-2-yl-5-(propan-2-yloxymethyl)-2,6-dioxa-3-azabicyclo[3.2.1]octan-8-yl]oxy-propan-2-ylphosphinic acid
SMILESCC(C)OC[C@@]12CN(C)OC([C@H](C(C)C)O1)[C@H]2OP(=O)(O)C(C)C
InChIInChI=1S/C16H32NO6P/c1-10(2)13-14-15(23-24(18,19)12(5)6)16(21-13,8-17(7)22-14)9-20-11(3)4/h10-15H,8-9H2,1-7H3,(H,18,19)/t13-,14?,15+,16+/m0/s1
InChIKeyZUJLBDZOUOLGAK-QWICORGASA-N
XLogP2.43
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(5R,7S,8R)-3-methyl-7-propan-2-yl-5-(propan-2-yloxymethyl)-2,6-dioxa-3-azabicyclo[3.2.1]octan-8-yl]oxy-propan-2-ylphosphinic acid?
The IUPAC name of [(5R,7S,8R)-3-methyl-7-propan-2-yl-5-(propan-2-yloxymethyl)-2,6-dioxa-3-azabicyclo[3.2.1]octan-8-yl]oxy-propan-2-ylphosphinic acid (CID 58922372) is [(5R,7S,8R)-3-methyl-7-propan-2-yl-5-(propan-2-yloxymethyl)-2,6-dioxa-3-azabicyclo[3.2.1]octan-8-yl]oxy-propan-2-ylphosphinic acid.
What is the SMILES notation for [(5R,7S,8R)-3-methyl-7-propan-2-yl-5-(propan-2-yloxymethyl)-2,6-dioxa-3-azabicyclo[3.2.1]octan-8-yl]oxy-propan-2-ylphosphinic acid?
The canonical SMILES for [(5R,7S,8R)-3-methyl-7-propan-2-yl-5-(propan-2-yloxymethyl)-2,6-dioxa-3-azabicyclo[3.2.1]octan-8-yl]oxy-propan-2-ylphosphinic acid is CC(C)OC[C@@]12CN(C)OC([C@H](C(C)C)O1)[C@H]2OP(=O)(O)C(C)C.
What is the InChIKey of [(5R,7S,8R)-3-methyl-7-propan-2-yl-5-(propan-2-yloxymethyl)-2,6-dioxa-3-azabicyclo[3.2.1]octan-8-yl]oxy-propan-2-ylphosphinic acid?
The InChIKey is ZUJLBDZOUOLGAK-QWICORGASA-N. The full InChI is InChI=1S/C16H32NO6P/c1-10(2)13-14-15(23-24(18,19)12(5)6)16(21-13,8-17(7)22-14)9-20-11(3)4/h10-15H,8-9H2,1-7H3,(H,18,19)/t13-,14?,15+,16+/m0/s1.
What are the key properties of [(5R,7S,8R)-3-methyl-7-propan-2-yl-5-(propan-2-yloxymethyl)-2,6-dioxa-3-azabicyclo[3.2.1]octan-8-yl]oxy-propan-2-ylphosphinic acid?
[(5R,7S,8R)-3-methyl-7-propan-2-yl-5-(propan-2-yloxymethyl)-2,6-dioxa-3-azabicyclo[3.2.1]octan-8-yl]oxy-propan-2-ylphosphinic acid has a molecular weight of 365.41 g/mol, XLogP of 2.43, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,7S,8R)-3-methyl-7-propan-2-yl-5-(propan-2-yloxymethyl)-2,6-dioxa-3-azabicyclo[3.2.1]octan-8-yl]oxy-propan-2-ylphosphinic acid is sourced from PubChem (CID 58922372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).