methyl (1S,4S,5S,7S)-4-benzyl-7-ethyl-5-methoxy-6,8-dioxabicyclo[3.2.1]octane-4-carboxylate

C18H24O5 — CID 139183383

IUPACmethyl (1S,4S,5S,7S)-4-benzyl-7-ethyl-5-methoxy-6,8-dioxabicyclo[3.2.1]octane-4-carboxylate
SMILESCC[C@@H]1O[C@]2(OC)O[C@H]1CC[C@]2(Cc1ccccc1)C(=O)OC
InChIInChI=1S/C18H24O5/c1-4-14-15-10-11-17(16(19)20-2,18(21-3,22-14)23-15)12-13-8-6-5-7-9-13/h5-9,14-15H,4,10-12H2,1-3H3/t14-,15-,17-,18-/m0/s1
InChIKeySQTWJAZFFXWQGT-LAQRGFTBSA-N
MW320.38 g/mol
LogP2.68
Rot. Bonds5

About methyl (1S,4S,5S,7S)-4-benzyl-7-ethyl-5-methoxy-6,8-dioxabicyclo[3.2.1]octane-4-carboxylate

methyl (1S,4S,5S,7S)-4-benzyl-7-ethyl-5-methoxy-6,8-dioxabicyclo[3.2.1]octane-4-carboxylate (PubChem CID 139183383) has the molecular formula C18H24O5 and a molecular weight of 320.38 g/mol. Its IUPAC name is methyl (1S,4S,5S,7S)-4-benzyl-7-ethyl-5-methoxy-6,8-dioxabicyclo[3.2.1]octane-4-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4S,5S,7S)-4-benzyl-7-ethyl-5-methoxy-6,8-dioxabicyclo[3.2.1]octane-4-carboxylate
PubChem CID139183383
Molecular FormulaC18H24O5
Molecular Weight320.38 g/mol
Exact Mass320.16
IUPAC Namemethyl (1S,4S,5S,7S)-4-benzyl-7-ethyl-5-methoxy-6,8-dioxabicyclo[3.2.1]octane-4-carboxylate
SMILESCC[C@@H]1O[C@]2(OC)O[C@H]1CC[C@]2(Cc1ccccc1)C(=O)OC
InChIInChI=1S/C18H24O5/c1-4-14-15-10-11-17(16(19)20-2,18(21-3,22-14)23-15)12-13-8-6-5-7-9-13/h5-9,14-15H,4,10-12H2,1-3H3/t14-,15-,17-,18-/m0/s1
InChIKeySQTWJAZFFXWQGT-LAQRGFTBSA-N
XLogP2.68
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.38
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (1S,4S,5S,7S)-4-benzyl-7-ethyl-5-methoxy-6,8-dioxabicyclo[3.2.1]octane-4-carboxylate with MolForge

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Related Compounds

3-Phenyl-8-oxa-bicyclo[3.2.1]octane-2-carboxylic acid methyl ester
CID 23449969
3-(4-Iodo-phenyl)-8-oxa-bicyclo[3.2.1]octane-2-carboxylic acid methyl ester
CID 23449980
3-(4-Fluoro-phenyl)-8-oxa-bicyclo[3.2.1]octane-2-carboxylic acid methyl ester
CID 18756309
(1S,3S,4S,5R,6R,7R)-1-((E)-(S)-3,5-Dimethyl-6-phenyl-hex-3-enyl)-4,6,7-trihydroxy-2,8-dioxa-bicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
CID 44339920
(1S,3S,4S,5R,6R,7R)-1-((R)-3,5-Dimethyl-6-phenyl-hexyl)-4,6,7-trihydroxy-2,8-dioxa-bicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
CID 44339956
(6R,7R)-6-Butyryloxy-4,7-dihydroxy-1-(6-phenyl-hexyl)-2,8-dioxa-bicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
CID 44352859
(1S,3R,5R,9R,13R)-9-(hydroxymethyl)-16,16-dimethyl-3-(4-phenylbutyl)-2,6,10,17-tetraoxatricyclo[11.3.1.11,5]octadecane-7,11-dione
CID 52948258
1-[(1r,2r,5s)-2-Benzyl-1,5-dimethyl-6,7,8-trioxa-bicyclo[3.2.1]octan-2-yl]ethanone
CID 122183197
1-[(1r,2s,5s)-2-Benzyl-1,5-dimethyl-6,7,8-trioxa-bicyclo[3.2.1]octan-2-yl]ethanone
CID 122183179
1-[(1r,2r,5s)-1,5-Dimethyl-2-(4-methylbenzyl)-6,7,8-trioxabicyclo[3.2.1]octan-2-yl]ethanone
CID 122183182
1-[(1r,2s,5s)-1,5-Dimethyl-2-(4-methylbenzyl)-6,7,8-trioxabicyclo[3.2.1]octan-2-yl]ethanone
CID 122183183
1-(3,5-Dimethyl-6-phenylhex-3-enyl)-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
CID 67755747

Frequently Asked Questions

What is the IUPAC name of methyl (1S,4S,5S,7S)-4-benzyl-7-ethyl-5-methoxy-6,8-dioxabicyclo[3.2.1]octane-4-carboxylate?
The IUPAC name of methyl (1S,4S,5S,7S)-4-benzyl-7-ethyl-5-methoxy-6,8-dioxabicyclo[3.2.1]octane-4-carboxylate (CID 139183383) is methyl (1S,4S,5S,7S)-4-benzyl-7-ethyl-5-methoxy-6,8-dioxabicyclo[3.2.1]octane-4-carboxylate.
What is the SMILES notation for methyl (1S,4S,5S,7S)-4-benzyl-7-ethyl-5-methoxy-6,8-dioxabicyclo[3.2.1]octane-4-carboxylate?
The canonical SMILES for methyl (1S,4S,5S,7S)-4-benzyl-7-ethyl-5-methoxy-6,8-dioxabicyclo[3.2.1]octane-4-carboxylate is CC[C@@H]1O[C@]2(OC)O[C@H]1CC[C@]2(Cc1ccccc1)C(=O)OC.
What is the InChIKey of methyl (1S,4S,5S,7S)-4-benzyl-7-ethyl-5-methoxy-6,8-dioxabicyclo[3.2.1]octane-4-carboxylate?
The InChIKey is SQTWJAZFFXWQGT-LAQRGFTBSA-N. The full InChI is InChI=1S/C18H24O5/c1-4-14-15-10-11-17(16(19)20-2,18(21-3,22-14)23-15)12-13-8-6-5-7-9-13/h5-9,14-15H,4,10-12H2,1-3H3/t14-,15-,17-,18-/m0/s1.
What are the key properties of methyl (1S,4S,5S,7S)-4-benzyl-7-ethyl-5-methoxy-6,8-dioxabicyclo[3.2.1]octane-4-carboxylate?
methyl (1S,4S,5S,7S)-4-benzyl-7-ethyl-5-methoxy-6,8-dioxabicyclo[3.2.1]octane-4-carboxylate has a molecular weight of 320.38 g/mol, XLogP of 2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4S,5S,7S)-4-benzyl-7-ethyl-5-methoxy-6,8-dioxabicyclo[3.2.1]octane-4-carboxylate is sourced from PubChem (CID 139183383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).