tert-butyl (1R,5R,7S)-7-(methoxymethoxy)-2-oxo-5-propan-2-yl-8-oxabicyclo[3.2.1]octane-1-carboxylate

C17H28O6 — CID 122389876

IUPACtert-butyl (1R,5R,7S)-7-(methoxymethoxy)-2-oxo-5-propan-2-yl-8-oxabicyclo[3.2.1]octane-1-carboxylate
SMILESCOCO[C@H]1C[C@@]2(C(C)C)CCC(=O)[C@]1(C(=O)OC(C)(C)C)O2
InChIInChI=1S/C17H28O6/c1-11(2)16-8-7-12(18)17(23-16,13(9-16)21-10-20-6)14(19)22-15(3,4)5/h11,13H,7-10H2,1-6H3/t13-,16+,17-/m0/s1
InChIKeySCTYJBLHWTZSSH-XKQJLSEDSA-N
MW328.41 g/mol
LogP2.23
Rot. Bonds5

About tert-butyl (1R,5R,7S)-7-(methoxymethoxy)-2-oxo-5-propan-2-yl-8-oxabicyclo[3.2.1]octane-1-carboxylate

tert-butyl (1R,5R,7S)-7-(methoxymethoxy)-2-oxo-5-propan-2-yl-8-oxabicyclo[3.2.1]octane-1-carboxylate (PubChem CID 122389876) has the molecular formula C17H28O6 and a molecular weight of 328.41 g/mol. Its IUPAC name is tert-butyl (1R,5R,7S)-7-(methoxymethoxy)-2-oxo-5-propan-2-yl-8-oxabicyclo[3.2.1]octane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,5R,7S)-7-(methoxymethoxy)-2-oxo-5-propan-2-yl-8-oxabicyclo[3.2.1]octane-1-carboxylate
PubChem CID122389876
Molecular FormulaC17H28O6
Molecular Weight328.41 g/mol
Exact Mass328.19
IUPAC Nametert-butyl (1R,5R,7S)-7-(methoxymethoxy)-2-oxo-5-propan-2-yl-8-oxabicyclo[3.2.1]octane-1-carboxylate
SMILESCOCO[C@H]1C[C@@]2(C(C)C)CCC(=O)[C@]1(C(=O)OC(C)(C)C)O2
InChIInChI=1S/C17H28O6/c1-11(2)16-8-7-12(18)17(23-16,13(9-16)21-10-20-6)14(19)22-15(3,4)5/h11,13H,7-10H2,1-6H3/t13-,16+,17-/m0/s1
InChIKeySCTYJBLHWTZSSH-XKQJLSEDSA-N
XLogP2.23
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-O-ethyl 7-O-methyl (1R,5R,7S)-5-methyl-2-oxo-6,8-dioxabicyclo[3.2.1]octane-1,7-dicarboxylate
CID 11097665
1-O-ethyl 7-O-methyl 5-methyl-2-oxo-6,8-dioxabicyclo[3.2.1]octane-1,7-dicarboxylate
CID 73819407
alpha-(1,1-Ethylenedioxy)-ethyl-gamma-hydroxybutyric acid
CID 129880718
ethyl (3aR,4R,6S,7aR)-6-acetyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-carboxylate
CID 134845414
ethyl (2S,3R,4R)-4-cyclohexyl-2,8,8-trimethyl-6,10-dioxo-1,7,9-trioxaspiro[4.5]decane-3-carboxylate
CID 139050153
Ethyl 2-oxo-1-((1s,2r,5r)-4-oxo-6,8-dioxabicyclo[3.2.1]-octan-2-yl)cyclododecanecarboxylate
CID 154926452
(1S,5R,6R,7R)-5,7-dimethylspiro[8-oxabicyclo[5.1.0]octane-6,5'-oxolane]-2,2'-dione
CID 13946231
methyl (2R,5R)-5-acetyl-2,4-diacetyloxy-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate
CID 54312882
methyl (6R,7R)-1-heptyl-4,6,7-trihydroxy-4,5-dimethyl-2,8-dioxabicyclo[3.2.1]octane-3-carboxylate
CID 58409712
[(3R,4S,6R)-2-[[(1R,2R,5R,7R,8R,9R,11R,13R,14R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-4,6-dimethyloxan-3-yl] acetate
CID 59185377
Ethyl 9-Oxo-1,4-dioxaspiro[4.6]undecane-8-carboxylate
CID 131085010
[(1R,2R,3R,4R,5S)-2,3-diacetyloxy-4-(2-oxopropyl)-6,8-dioxabicyclo[3.2.1]octan-1-yl]methyl acetate
CID 158389425

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,5R,7S)-7-(methoxymethoxy)-2-oxo-5-propan-2-yl-8-oxabicyclo[3.2.1]octane-1-carboxylate?
The IUPAC name of tert-butyl (1R,5R,7S)-7-(methoxymethoxy)-2-oxo-5-propan-2-yl-8-oxabicyclo[3.2.1]octane-1-carboxylate (CID 122389876) is tert-butyl (1R,5R,7S)-7-(methoxymethoxy)-2-oxo-5-propan-2-yl-8-oxabicyclo[3.2.1]octane-1-carboxylate.
What is the SMILES notation for tert-butyl (1R,5R,7S)-7-(methoxymethoxy)-2-oxo-5-propan-2-yl-8-oxabicyclo[3.2.1]octane-1-carboxylate?
The canonical SMILES for tert-butyl (1R,5R,7S)-7-(methoxymethoxy)-2-oxo-5-propan-2-yl-8-oxabicyclo[3.2.1]octane-1-carboxylate is COCO[C@H]1C[C@@]2(C(C)C)CCC(=O)[C@]1(C(=O)OC(C)(C)C)O2.
What is the InChIKey of tert-butyl (1R,5R,7S)-7-(methoxymethoxy)-2-oxo-5-propan-2-yl-8-oxabicyclo[3.2.1]octane-1-carboxylate?
The InChIKey is SCTYJBLHWTZSSH-XKQJLSEDSA-N. The full InChI is InChI=1S/C17H28O6/c1-11(2)16-8-7-12(18)17(23-16,13(9-16)21-10-20-6)14(19)22-15(3,4)5/h11,13H,7-10H2,1-6H3/t13-,16+,17-/m0/s1.
What are the key properties of tert-butyl (1R,5R,7S)-7-(methoxymethoxy)-2-oxo-5-propan-2-yl-8-oxabicyclo[3.2.1]octane-1-carboxylate?
tert-butyl (1R,5R,7S)-7-(methoxymethoxy)-2-oxo-5-propan-2-yl-8-oxabicyclo[3.2.1]octane-1-carboxylate has a molecular weight of 328.41 g/mol, XLogP of 2.23, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,5R,7S)-7-(methoxymethoxy)-2-oxo-5-propan-2-yl-8-oxabicyclo[3.2.1]octane-1-carboxylate is sourced from PubChem (CID 122389876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).