(1R,5R,7S)-8-[tert-butyl(methyl)phosphoryl]oxy-7-methyl-5-[(2-methylpropan-2-yl)oxymethyl]-2,6-dioxabicyclo[3.2.1]octane

C17H33O5P — CID 174097766

IUPAC(1R,5R,7S)-8-[tert-butyl(methyl)phosphoryl]oxy-7-methyl-5-[(2-methylpropan-2-yl)oxymethyl]-2,6-dioxabicyclo[3.2.1]octane
SMILESC[C@@H]1O[C@@]2(COC(C)(C)C)CCO[C@H]1C2OP(C)(=O)C(C)(C)C
InChIInChI=1S/C17H33O5P/c1-12-13-14(22-23(8,18)16(5,6)7)17(21-12,9-10-19-13)11-20-15(2,3)4/h12-14H,9-11H2,1-8H3/t12-,13+,14?,17+,23?/m0/s1
InChIKeyWFBKOSGIJOCZNF-KRFQMRPYSA-N
MW348.42 g/mol
LogP3.84
Rot. Bonds4

About (1R,5R,7S)-8-[tert-butyl(methyl)phosphoryl]oxy-7-methyl-5-[(2-methylpropan-2-yl)oxymethyl]-2,6-dioxabicyclo[3.2.1]octane

(1R,5R,7S)-8-[tert-butyl(methyl)phosphoryl]oxy-7-methyl-5-[(2-methylpropan-2-yl)oxymethyl]-2,6-dioxabicyclo[3.2.1]octane (PubChem CID 174097766) has the molecular formula C17H33O5P and a molecular weight of 348.42 g/mol. Its IUPAC name is (1R,5R,7S)-8-[tert-butyl(methyl)phosphoryl]oxy-7-methyl-5-[(2-methylpropan-2-yl)oxymethyl]-2,6-dioxabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1R,5R,7S)-8-[tert-butyl(methyl)phosphoryl]oxy-7-methyl-5-[(2-methylpropan-2-yl)oxymethyl]-2,6-dioxabicyclo[3.2.1]octane
PubChem CID174097766
Molecular FormulaC17H33O5P
Molecular Weight348.42 g/mol
Exact Mass348.21
IUPAC Name(1R,5R,7S)-8-[tert-butyl(methyl)phosphoryl]oxy-7-methyl-5-[(2-methylpropan-2-yl)oxymethyl]-2,6-dioxabicyclo[3.2.1]octane
SMILESC[C@@H]1O[C@@]2(COC(C)(C)C)CCO[C@H]1C2OP(C)(=O)C(C)(C)C
InChIInChI=1S/C17H33O5P/c1-12-13-14(22-23(8,18)16(5,6)7)17(21-12,9-10-19-13)11-20-15(2,3)4/h12-14H,9-11H2,1-8H3/t12-,13+,14?,17+,23?/m0/s1
InChIKeyWFBKOSGIJOCZNF-KRFQMRPYSA-N
XLogP3.84
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,5R,7S)-8-[tert-butyl(methyl)phosphoryl]oxy-7-methyl-5-[(2-methylpropan-2-yl)oxymethyl]-2,6-dioxabicyclo[3.2.1]octane?
The IUPAC name of (1R,5R,7S)-8-[tert-butyl(methyl)phosphoryl]oxy-7-methyl-5-[(2-methylpropan-2-yl)oxymethyl]-2,6-dioxabicyclo[3.2.1]octane (CID 174097766) is (1R,5R,7S)-8-[tert-butyl(methyl)phosphoryl]oxy-7-methyl-5-[(2-methylpropan-2-yl)oxymethyl]-2,6-dioxabicyclo[3.2.1]octane.
What is the SMILES notation for (1R,5R,7S)-8-[tert-butyl(methyl)phosphoryl]oxy-7-methyl-5-[(2-methylpropan-2-yl)oxymethyl]-2,6-dioxabicyclo[3.2.1]octane?
The canonical SMILES for (1R,5R,7S)-8-[tert-butyl(methyl)phosphoryl]oxy-7-methyl-5-[(2-methylpropan-2-yl)oxymethyl]-2,6-dioxabicyclo[3.2.1]octane is C[C@@H]1O[C@@]2(COC(C)(C)C)CCO[C@H]1C2OP(C)(=O)C(C)(C)C.
What is the InChIKey of (1R,5R,7S)-8-[tert-butyl(methyl)phosphoryl]oxy-7-methyl-5-[(2-methylpropan-2-yl)oxymethyl]-2,6-dioxabicyclo[3.2.1]octane?
The InChIKey is WFBKOSGIJOCZNF-KRFQMRPYSA-N. The full InChI is InChI=1S/C17H33O5P/c1-12-13-14(22-23(8,18)16(5,6)7)17(21-12,9-10-19-13)11-20-15(2,3)4/h12-14H,9-11H2,1-8H3/t12-,13+,14?,17+,23?/m0/s1.
What are the key properties of (1R,5R,7S)-8-[tert-butyl(methyl)phosphoryl]oxy-7-methyl-5-[(2-methylpropan-2-yl)oxymethyl]-2,6-dioxabicyclo[3.2.1]octane?
(1R,5R,7S)-8-[tert-butyl(methyl)phosphoryl]oxy-7-methyl-5-[(2-methylpropan-2-yl)oxymethyl]-2,6-dioxabicyclo[3.2.1]octane has a molecular weight of 348.42 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,7S)-8-[tert-butyl(methyl)phosphoryl]oxy-7-methyl-5-[(2-methylpropan-2-yl)oxymethyl]-2,6-dioxabicyclo[3.2.1]octane is sourced from PubChem (CID 174097766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).