methyl (1R,3R,7S,10R)-5,5-diethyl-12,12-dimethyl-9-oxo-4,6,8,11,13-pentaoxatricyclo[8.3.0.03,7]tridecane-3-carboxylate

C16H24O8 — CID 10497610

IUPACmethyl (1R,3R,7S,10R)-5,5-diethyl-12,12-dimethyl-9-oxo-4,6,8,11,13-pentaoxatricyclo[8.3.0.03,7]tridecane-3-carboxylate
SMILESCCC1(CC)O[C@H]2OC(=O)[C@@H]3OC(C)(C)O[C@@H]3C[C@@]2(C(=O)OC)O1
InChIInChI=1S/C16H24O8/c1-6-15(7-2)23-13-16(24-15,12(18)19-5)8-9-10(11(17)20-13)22-14(3,4)21-9/h9-10,13H,6-8H2,1-5H3/t9-,10-,13-,16+/m1/s1
InChIKeyYRWSUPGBMDHFGI-HTIIAEJPSA-N
MW344.36 g/mol
LogP1.25
Rot. Bonds3

About methyl (1R,3R,7S,10R)-5,5-diethyl-12,12-dimethyl-9-oxo-4,6,8,11,13-pentaoxatricyclo[8.3.0.03,7]tridecane-3-carboxylate

methyl (1R,3R,7S,10R)-5,5-diethyl-12,12-dimethyl-9-oxo-4,6,8,11,13-pentaoxatricyclo[8.3.0.03,7]tridecane-3-carboxylate (PubChem CID 10497610) has the molecular formula C16H24O8 and a molecular weight of 344.36 g/mol. Its IUPAC name is methyl (1R,3R,7S,10R)-5,5-diethyl-12,12-dimethyl-9-oxo-4,6,8,11,13-pentaoxatricyclo[8.3.0.03,7]tridecane-3-carboxylate.

Molecular Properties

Compound Namemethyl (1R,3R,7S,10R)-5,5-diethyl-12,12-dimethyl-9-oxo-4,6,8,11,13-pentaoxatricyclo[8.3.0.03,7]tridecane-3-carboxylate
PubChem CID10497610
Molecular FormulaC16H24O8
Molecular Weight344.36 g/mol
Exact Mass344.15
IUPAC Namemethyl (1R,3R,7S,10R)-5,5-diethyl-12,12-dimethyl-9-oxo-4,6,8,11,13-pentaoxatricyclo[8.3.0.03,7]tridecane-3-carboxylate
SMILESCCC1(CC)O[C@H]2OC(=O)[C@@H]3OC(C)(C)O[C@@H]3C[C@@]2(C(=O)OC)O1
InChIInChI=1S/C16H24O8/c1-6-15(7-2)23-13-16(24-15,12(18)19-5)8-9-10(11(17)20-13)22-14(3,4)21-9/h9-10,13H,6-8H2,1-5H3/t9-,10-,13-,16+/m1/s1
InChIKeyYRWSUPGBMDHFGI-HTIIAEJPSA-N
XLogP1.25
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl (1R,3R,7S,10R)-5,5-diethyl-12,12-dimethyl-9-oxo-4,6,8,11,13-pentaoxatricyclo[8.3.0.03,7]tridecane-3-carboxylate with MolForge

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Related Compounds

(1R,3R,7S,10R)-3-(fluoromethyl)-5,5,12,12-tetramethyl-4,6,8,11,13-pentaoxatricyclo[8.3.0.03,7]tridecan-9-one
CID 10661151
(1R,3R,7S,10R)-1-(fluoromethyl)-5,5,12,12-tetramethyl-4,6,8,11,13-pentaoxatricyclo[8.3.0.03,7]tridecan-9-one
CID 10827342
9-Methoxy-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[8.3.0.02,6]tridecan-7-one
CID 53785247
(2,3-diacetyloxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl) 2,2-dimethylbutanoate
CID 59711372
(3aS,6R,6aS)-3a-(2-butoxyethoxymethyl)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydrofuro[3,4-d][1,3]dioxol-4-one
CID 90443509
(3aS,6R,6aS)-3a-(butoxymethyl)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydrofuro[3,4-d][1,3]dioxol-4-one
CID 90443551
(10R)-9-methoxy-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[8.3.0.02,6]tridecan-7-one
CID 141843909
diethyl (3aS,4R,8S,8aR)-2,6-dioctyl-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]dioxepine-4,8-dicarboxylate
CID 176917582
diethyl (3aS,4R,8S,8aR)-2,6-diheptyl-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]dioxepine-4,8-dicarboxylate
CID 176917595
diethyl (3aS,4R,8S,8aR)-2,6-dioctyl-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]dioxepine-4,8-dicarboxylate;methane
CID 176917611
(1R,3S,7S,10R)-5,5-diethyl-3-(2-hydroxypropan-2-yl)-12,12-dimethyl-4,6,8,11,13-pentaoxatricyclo[8.3.0.03,7]tridecan-9-one
CID 10545383
(1R,3R,7S,10R)-1-(2-methoxypropan-2-yl)-5,5,12,12-tetramethyl-4,6,8,11,13-pentaoxatricyclo[8.3.0.03,7]tridecan-9-one
CID 10568412

Frequently Asked Questions

What is the IUPAC name of methyl (1R,3R,7S,10R)-5,5-diethyl-12,12-dimethyl-9-oxo-4,6,8,11,13-pentaoxatricyclo[8.3.0.03,7]tridecane-3-carboxylate?
The IUPAC name of methyl (1R,3R,7S,10R)-5,5-diethyl-12,12-dimethyl-9-oxo-4,6,8,11,13-pentaoxatricyclo[8.3.0.03,7]tridecane-3-carboxylate (CID 10497610) is methyl (1R,3R,7S,10R)-5,5-diethyl-12,12-dimethyl-9-oxo-4,6,8,11,13-pentaoxatricyclo[8.3.0.03,7]tridecane-3-carboxylate.
What is the SMILES notation for methyl (1R,3R,7S,10R)-5,5-diethyl-12,12-dimethyl-9-oxo-4,6,8,11,13-pentaoxatricyclo[8.3.0.03,7]tridecane-3-carboxylate?
The canonical SMILES for methyl (1R,3R,7S,10R)-5,5-diethyl-12,12-dimethyl-9-oxo-4,6,8,11,13-pentaoxatricyclo[8.3.0.03,7]tridecane-3-carboxylate is CCC1(CC)O[C@H]2OC(=O)[C@@H]3OC(C)(C)O[C@@H]3C[C@@]2(C(=O)OC)O1.
What is the InChIKey of methyl (1R,3R,7S,10R)-5,5-diethyl-12,12-dimethyl-9-oxo-4,6,8,11,13-pentaoxatricyclo[8.3.0.03,7]tridecane-3-carboxylate?
The InChIKey is YRWSUPGBMDHFGI-HTIIAEJPSA-N. The full InChI is InChI=1S/C16H24O8/c1-6-15(7-2)23-13-16(24-15,12(18)19-5)8-9-10(11(17)20-13)22-14(3,4)21-9/h9-10,13H,6-8H2,1-5H3/t9-,10-,13-,16+/m1/s1.
What are the key properties of methyl (1R,3R,7S,10R)-5,5-diethyl-12,12-dimethyl-9-oxo-4,6,8,11,13-pentaoxatricyclo[8.3.0.03,7]tridecane-3-carboxylate?
methyl (1R,3R,7S,10R)-5,5-diethyl-12,12-dimethyl-9-oxo-4,6,8,11,13-pentaoxatricyclo[8.3.0.03,7]tridecane-3-carboxylate has a molecular weight of 344.36 g/mol, XLogP of 1.25, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,3R,7S,10R)-5,5-diethyl-12,12-dimethyl-9-oxo-4,6,8,11,13-pentaoxatricyclo[8.3.0.03,7]tridecane-3-carboxylate is sourced from PubChem (CID 10497610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).