methyl (4R)-4-(4-methoxyphenyl)-4-[[(1R,4S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoate

C27H38O8 — CID 10553081

IUPACmethyl (4R)-4-(4-methoxyphenyl)-4-[[(1R,4S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoate
SMILESCOC(=O)CC[C@@H](O[C@@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CCC([C@H]1C)[C@@]24OO3)c1ccc(OC)cc1
InChIInChI=1S/C27H38O8/c1-16-6-11-21-17(2)24(32-25-27(21)20(16)14-15-26(3,33-25)34-35-27)31-22(12-13-23(28)30-5)18-7-9-19(29-4)10-8-18/h7-10,16-17,20-22,24-25H,6,11-15H2,1-5H3/t16-,17-,20+,21?,22-,24-,25-,26-,27-/m1/s1
InChIKeyYDLQDYFGDUDEQF-KDVFTGHISA-N
MW490.59 g/mol
LogP4.91
Rot. Bonds7

About methyl (4R)-4-(4-methoxyphenyl)-4-[[(1R,4S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoate

methyl (4R)-4-(4-methoxyphenyl)-4-[[(1R,4S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoate (PubChem CID 10553081) has the molecular formula C27H38O8 and a molecular weight of 490.59 g/mol. Its IUPAC name is methyl (4R)-4-(4-methoxyphenyl)-4-[[(1R,4S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoate.

Molecular Properties

Compound Namemethyl (4R)-4-(4-methoxyphenyl)-4-[[(1R,4S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoate
PubChem CID10553081
Molecular FormulaC27H38O8
Molecular Weight490.59 g/mol
Exact Mass490.26
IUPAC Namemethyl (4R)-4-(4-methoxyphenyl)-4-[[(1R,4S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoate
SMILESCOC(=O)CC[C@@H](O[C@@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CCC([C@H]1C)[C@@]24OO3)c1ccc(OC)cc1
InChIInChI=1S/C27H38O8/c1-16-6-11-21-17(2)24(32-25-27(21)20(16)14-15-26(3,33-25)34-35-27)31-22(12-13-23(28)30-5)18-7-9-19(29-4)10-8-18/h7-10,16-17,20-22,24-25H,6,11-15H2,1-5H3/t16-,17-,20+,21?,22-,24-,25-,26-,27-/m1/s1
InChIKeyYDLQDYFGDUDEQF-KDVFTGHISA-N
XLogP4.91
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.59
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze methyl (4R)-4-(4-methoxyphenyl)-4-[[(1R,4S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoate with MolForge

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Related Compounds

ethyl (3R)-3-phenyl-3-[[(1R,4S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propanoate
CID 10479373
methyl 3-[4-[2-[[(1R,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethoxy]phenyl]propanoate
CID 150216261
methyl 4-[(1S)-1-[[(1R,4S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]benzoate
CID 10252994
methyl 3-[3-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]phenoxy]propanoate
CID 11155457
[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxobutanoate
CID 99934319
N-(4-methoxyphenyl)-3-[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanamide
CID 118200043
bis[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] carbonate
CID 24850614
1-[4-[[(1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]phenyl]ethanone
CID 118067868
2-[4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]phenoxy]acetic acid
CID 11281940
(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-propan-2-yloxy-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 156554676
[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-phenylbutanoate
CID 171352261
[(1S,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-oxo-4-(1-phenylethylamino)butanoate
CID 44713105

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-(4-methoxyphenyl)-4-[[(1R,4S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoate?
The IUPAC name of methyl (4R)-4-(4-methoxyphenyl)-4-[[(1R,4S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoate (CID 10553081) is methyl (4R)-4-(4-methoxyphenyl)-4-[[(1R,4S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoate.
What is the SMILES notation for methyl (4R)-4-(4-methoxyphenyl)-4-[[(1R,4S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoate?
The canonical SMILES for methyl (4R)-4-(4-methoxyphenyl)-4-[[(1R,4S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoate is COC(=O)CC[C@@H](O[C@@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CCC([C@H]1C)[C@@]24OO3)c1ccc(OC)cc1.
What is the InChIKey of methyl (4R)-4-(4-methoxyphenyl)-4-[[(1R,4S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoate?
The InChIKey is YDLQDYFGDUDEQF-KDVFTGHISA-N. The full InChI is InChI=1S/C27H38O8/c1-16-6-11-21-17(2)24(32-25-27(21)20(16)14-15-26(3,33-25)34-35-27)31-22(12-13-23(28)30-5)18-7-9-19(29-4)10-8-18/h7-10,16-17,20-22,24-25H,6,11-15H2,1-5H3/t16-,17-,20+,21?,22-,24-,25-,26-,27-/m1/s1.
What are the key properties of methyl (4R)-4-(4-methoxyphenyl)-4-[[(1R,4S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoate?
methyl (4R)-4-(4-methoxyphenyl)-4-[[(1R,4S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoate has a molecular weight of 490.59 g/mol, XLogP of 4.91, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-4-(4-methoxyphenyl)-4-[[(1R,4S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoate is sourced from PubChem (CID 10553081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).