methyl (1S,5S)-2,2-dimethyl-7-oxo-3,8-dioxabicyclo[3.2.1]octane-1-carboxylate

C10H14O5 — CID 10798664

IUPACmethyl (1S,5S)-2,2-dimethyl-7-oxo-3,8-dioxabicyclo[3.2.1]octane-1-carboxylate
SMILESCOC(=O)[C@]12O[C@H](COC1(C)C)CC2=O
InChIInChI=1S/C10H14O5/c1-9(2)10(8(12)13-3)7(11)4-6(15-10)5-14-9/h6H,4-5H2,1-3H3/t6-,10-/m0/s1
InChIKeyNWMBJGSVNKZHLM-WKEGUHRASA-N
MW214.22 g/mol
LogP0.06
Rot. Bonds1

About methyl (1S,5S)-2,2-dimethyl-7-oxo-3,8-dioxabicyclo[3.2.1]octane-1-carboxylate

methyl (1S,5S)-2,2-dimethyl-7-oxo-3,8-dioxabicyclo[3.2.1]octane-1-carboxylate (PubChem CID 10798664) has the molecular formula C10H14O5 and a molecular weight of 214.22 g/mol. Its IUPAC name is methyl (1S,5S)-2,2-dimethyl-7-oxo-3,8-dioxabicyclo[3.2.1]octane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,5S)-2,2-dimethyl-7-oxo-3,8-dioxabicyclo[3.2.1]octane-1-carboxylate
PubChem CID10798664
Molecular FormulaC10H14O5
Molecular Weight214.22 g/mol
Exact Mass214.08
IUPAC Namemethyl (1S,5S)-2,2-dimethyl-7-oxo-3,8-dioxabicyclo[3.2.1]octane-1-carboxylate
SMILESCOC(=O)[C@]12O[C@H](COC1(C)C)CC2=O
InChIInChI=1S/C10H14O5/c1-9(2)10(8(12)13-3)7(11)4-6(15-10)5-14-9/h6H,4-5H2,1-3H3/t6-,10-/m0/s1
InChIKeyNWMBJGSVNKZHLM-WKEGUHRASA-N
XLogP0.06
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 50.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (1S,5S)-2,2-dimethyl-7-oxo-3,8-dioxabicyclo[3.2.1]octane-1-carboxylate with MolForge

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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
(1S,3S,4S,6S,8R)-4-methoxy-6,8-dimethyl-2,7-dioxatricyclo[4.2.1.03,8]nonan-9-one
CID 10631809
(1S,5R)-1-(ethoxymethyl)-8-oxabicyclo[3.2.1]octane-2,4-dione
CID 59562672
1-(Ethoxymethyl)-8-oxabicyclo[3.2.1]octane-2,4-dione
CID 68730658
(1S*,5S*)-1-ethoxymethyl-8-oxabicyclo[3.2.1]octane-2,4-dione
CID 68730659
Ethyl 5-ethyl-5-methyl-3-oxooxolane-2-carboxylate
CID 102513433
tert-butyl (4R,5S)-4-methyl-3-oxo-5-propan-2-yloxolane-2-carboxylate
CID 156750169
Methyl 10-oxo-2,6-dioxaspiro[4.5]decane-9-carboxylate
CID 172612417
Tert-butyl 4-methyl-3-oxo-5-propan-2-yloxolane-2-carboxylate
CID 175542327
tert-butyl (2S)-4-methyl-3-oxo-5-propan-2-yloxolane-2-carboxylate
CID 175542328
Methyl 11-oxo-2,6-dioxaspiro[4.6]undecane-10-carboxylate
CID 176594016

Frequently Asked Questions

What is the IUPAC name of methyl (1S,5S)-2,2-dimethyl-7-oxo-3,8-dioxabicyclo[3.2.1]octane-1-carboxylate?
The IUPAC name of methyl (1S,5S)-2,2-dimethyl-7-oxo-3,8-dioxabicyclo[3.2.1]octane-1-carboxylate (CID 10798664) is methyl (1S,5S)-2,2-dimethyl-7-oxo-3,8-dioxabicyclo[3.2.1]octane-1-carboxylate.
What is the SMILES notation for methyl (1S,5S)-2,2-dimethyl-7-oxo-3,8-dioxabicyclo[3.2.1]octane-1-carboxylate?
The canonical SMILES for methyl (1S,5S)-2,2-dimethyl-7-oxo-3,8-dioxabicyclo[3.2.1]octane-1-carboxylate is COC(=O)[C@]12O[C@H](COC1(C)C)CC2=O.
What is the InChIKey of methyl (1S,5S)-2,2-dimethyl-7-oxo-3,8-dioxabicyclo[3.2.1]octane-1-carboxylate?
The InChIKey is NWMBJGSVNKZHLM-WKEGUHRASA-N. The full InChI is InChI=1S/C10H14O5/c1-9(2)10(8(12)13-3)7(11)4-6(15-10)5-14-9/h6H,4-5H2,1-3H3/t6-,10-/m0/s1.
What are the key properties of methyl (1S,5S)-2,2-dimethyl-7-oxo-3,8-dioxabicyclo[3.2.1]octane-1-carboxylate?
methyl (1S,5S)-2,2-dimethyl-7-oxo-3,8-dioxabicyclo[3.2.1]octane-1-carboxylate has a molecular weight of 214.22 g/mol, XLogP of 0.06, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,5S)-2,2-dimethyl-7-oxo-3,8-dioxabicyclo[3.2.1]octane-1-carboxylate is sourced from PubChem (CID 10798664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).