ethyl (1R,5R,7S)-5-methyl-6,8-dioxabicyclo[3.2.1]octane-7-carboxylate

C10H16O4 — CID 11159956

IUPACethyl (1R,5R,7S)-5-methyl-6,8-dioxabicyclo[3.2.1]octane-7-carboxylate
SMILESCCOC(=O)[C@H]1O[C@]2(C)CCC[C@H]1O2
InChIInChI=1S/C10H16O4/c1-3-12-9(11)8-7-5-4-6-10(2,13-7)14-8/h7-8H,3-6H2,1-2H3/t7-,8+,10-/m1/s1
InChIKeyBAAJJFBNEQHMOL-KHQFGBGNSA-N
MW200.23 g/mol
LogP1.23
Rot. Bonds2

About ethyl (1R,5R,7S)-5-methyl-6,8-dioxabicyclo[3.2.1]octane-7-carboxylate

ethyl (1R,5R,7S)-5-methyl-6,8-dioxabicyclo[3.2.1]octane-7-carboxylate (PubChem CID 11159956) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is ethyl (1R,5R,7S)-5-methyl-6,8-dioxabicyclo[3.2.1]octane-7-carboxylate.

Molecular Properties

Compound Nameethyl (1R,5R,7S)-5-methyl-6,8-dioxabicyclo[3.2.1]octane-7-carboxylate
PubChem CID11159956
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Nameethyl (1R,5R,7S)-5-methyl-6,8-dioxabicyclo[3.2.1]octane-7-carboxylate
SMILESCCOC(=O)[C@H]1O[C@]2(C)CCC[C@H]1O2
InChIInChI=1S/C10H16O4/c1-3-12-9(11)8-7-5-4-6-10(2,13-7)14-8/h7-8H,3-6H2,1-2H3/t7-,8+,10-/m1/s1
InChIKeyBAAJJFBNEQHMOL-KHQFGBGNSA-N
XLogP1.23
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl (1R,5R,7S)-5-methyl-6,8-dioxabicyclo[3.2.1]octane-7-carboxylate with MolForge

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Related Compounds

Pestalrone B
CID 139583738
Ethyl 2-(6,8-dioxabicyclo[3.2.1]octan-5-yl)acetate
CID 14101474
7-Decyl-5-methyl-6,8-dioxabicyclo[3.2.1]octan-2-one
CID 14282949
methyl (5R,7S)-1,6-dioxaspiro[4.5]decane-7-carboxylate
CID 15946863
methyl 2-[(1S,3S,5S)-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-5-yl]acetate
CID 101055956
(1'R,5'S,7'S,11'R)-7'-methoxy-5'-propylspiro[1,3-dioxolane-2,13'-4,15-dioxabicyclo[9.3.1]pentadecane]-3'-one
CID 134844305
(1'S,5'S,7'S,11'S)-7'-methoxy-5'-propylspiro[1,3-dioxolane-2,13'-4,15-dioxabicyclo[9.3.1]pentadecane]-3'-one
CID 134844308
ethyl 2-[(1S,4R,5S)-1-hexyl-2,3,8-trioxabicyclo[3.2.1]octan-4-yl]acetate
CID 134928373
Acetic acid, 2-(2,2-dimethyl-7-oxoperhydro[1,3]dioxolo[4,5-c]pyran-4-yl)-, ethyl ester
CID 536127
1-O-Acetyl-2,3-anhydro-5-hexylpentopyranos-4-ulose
CID 21397295
1-O-Acetyl-2,3-anhydro-5-octylpentopyranos-4-ulose
CID 21397299
1-O-Acetyl-2,3-anhydro-5-decylpentopyranos-4-ulose
CID 21397323

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,5R,7S)-5-methyl-6,8-dioxabicyclo[3.2.1]octane-7-carboxylate?
The IUPAC name of ethyl (1R,5R,7S)-5-methyl-6,8-dioxabicyclo[3.2.1]octane-7-carboxylate (CID 11159956) is ethyl (1R,5R,7S)-5-methyl-6,8-dioxabicyclo[3.2.1]octane-7-carboxylate.
What is the SMILES notation for ethyl (1R,5R,7S)-5-methyl-6,8-dioxabicyclo[3.2.1]octane-7-carboxylate?
The canonical SMILES for ethyl (1R,5R,7S)-5-methyl-6,8-dioxabicyclo[3.2.1]octane-7-carboxylate is CCOC(=O)[C@H]1O[C@]2(C)CCC[C@H]1O2.
What is the InChIKey of ethyl (1R,5R,7S)-5-methyl-6,8-dioxabicyclo[3.2.1]octane-7-carboxylate?
The InChIKey is BAAJJFBNEQHMOL-KHQFGBGNSA-N. The full InChI is InChI=1S/C10H16O4/c1-3-12-9(11)8-7-5-4-6-10(2,13-7)14-8/h7-8H,3-6H2,1-2H3/t7-,8+,10-/m1/s1.
What are the key properties of ethyl (1R,5R,7S)-5-methyl-6,8-dioxabicyclo[3.2.1]octane-7-carboxylate?
ethyl (1R,5R,7S)-5-methyl-6,8-dioxabicyclo[3.2.1]octane-7-carboxylate has a molecular weight of 200.23 g/mol, XLogP of 1.23, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,5R,7S)-5-methyl-6,8-dioxabicyclo[3.2.1]octane-7-carboxylate is sourced from PubChem (CID 11159956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).