ethyl 2-[4-[[(1S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]phenoxy]propanoate

C27H38O8 — CID 11677572

IUPACethyl 2-[4-[[(1S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]phenoxy]propanoate
SMILESCCOC(=O)C(C)Oc1ccc(CO[C@H]2O[C@@H]3O[C@]4(C)CCC5[C@H](C)CCC([C@H]2C)[C@]53OO4)cc1
InChIInChI=1S/C27H38O8/c1-6-29-23(28)18(4)31-20-10-8-19(9-11-20)15-30-24-17(3)22-12-7-16(2)21-13-14-26(5)33-25(32-24)27(21,22)35-34-26/h8-11,16-18,21-22,24-25H,6-7,12-15H2,1-5H3/t16-,17-,18?,21?,22?,24+,25-,26+,27-/m1/s1
InChIKeySPHZJKRFSMQHLP-CIWSAZMRSA-N
MW490.59 g/mol
LogP4.74
Rot. Bonds7

About ethyl 2-[4-[[(1S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]phenoxy]propanoate

ethyl 2-[4-[[(1S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]phenoxy]propanoate (PubChem CID 11677572) has the molecular formula C27H38O8 and a molecular weight of 490.59 g/mol. Its IUPAC name is ethyl 2-[4-[[(1S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]phenoxy]propanoate.

Molecular Properties

Compound Nameethyl 2-[4-[[(1S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]phenoxy]propanoate
PubChem CID11677572
Molecular FormulaC27H38O8
Molecular Weight490.59 g/mol
Exact Mass490.26
IUPAC Nameethyl 2-[4-[[(1S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]phenoxy]propanoate
SMILESCCOC(=O)C(C)Oc1ccc(CO[C@H]2O[C@@H]3O[C@]4(C)CCC5[C@H](C)CCC([C@H]2C)[C@]53OO4)cc1
InChIInChI=1S/C27H38O8/c1-6-29-23(28)18(4)31-20-10-8-19(9-11-20)15-30-24-17(3)22-12-7-16(2)21-13-14-26(5)33-25(32-24)27(21,22)35-34-26/h8-11,16-18,21-22,24-25H,6-7,12-15H2,1-5H3/t16-,17-,18?,21?,22?,24+,25-,26+,27-/m1/s1
InChIKeySPHZJKRFSMQHLP-CIWSAZMRSA-N
XLogP4.74
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 ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 2-[4-[[(1S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]phenoxy]propanoate with MolForge

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Related Compounds

(1S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-10-[(4-methylphenyl)methoxy]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 121356288
methyl 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]oxymethyl]benzoate
CID 11112857
5-[[(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]oxymethyl]furan-2-carboxylic acid
CID 176697368
N-(4-aminobutyl)-4-[[(1S,5R,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]benzamide
CID 24884723
5-[[(1S,4S,5R,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]pyridine-2-carbohydrazide
CID 58983355
1-[[4-[[(1R,4S,5R,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]phenyl]methyl]piperidine
CID 10600486
[3-[[(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]oxymethyl]phenyl]methanol
CID 10949484
ethyl 2-[[(5R,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]acetate
CID 140718365
2,6-diaminohexanoic acid;4-[[(1S,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]oxymethyl]benzoic acid
CID 10076607
(1R,4R,5R,8S,9R,10S,12S,13R)-10-ethoxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 163004724
(2R)-2-[(1R,4R)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]propanoic acid;4-[[(1S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]benzoic acid
CID 157269217
4-[[(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]oxy]phenol
CID 44559193

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[(1S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]phenoxy]propanoate?
The IUPAC name of ethyl 2-[4-[[(1S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]phenoxy]propanoate (CID 11677572) is ethyl 2-[4-[[(1S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]phenoxy]propanoate.
What is the SMILES notation for ethyl 2-[4-[[(1S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]phenoxy]propanoate?
The canonical SMILES for ethyl 2-[4-[[(1S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]phenoxy]propanoate is CCOC(=O)C(C)Oc1ccc(CO[C@H]2O[C@@H]3O[C@]4(C)CCC5[C@H](C)CCC([C@H]2C)[C@]53OO4)cc1.
What is the InChIKey of ethyl 2-[4-[[(1S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]phenoxy]propanoate?
The InChIKey is SPHZJKRFSMQHLP-CIWSAZMRSA-N. The full InChI is InChI=1S/C27H38O8/c1-6-29-23(28)18(4)31-20-10-8-19(9-11-20)15-30-24-17(3)22-12-7-16(2)21-13-14-26(5)33-25(32-24)27(21,22)35-34-26/h8-11,16-18,21-22,24-25H,6-7,12-15H2,1-5H3/t16-,17-,18?,21?,22?,24+,25-,26+,27-/m1/s1.
What are the key properties of ethyl 2-[4-[[(1S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]phenoxy]propanoate?
ethyl 2-[4-[[(1S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]phenoxy]propanoate has a molecular weight of 490.59 g/mol, XLogP of 4.74, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[(1S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]phenoxy]propanoate is sourced from PubChem (CID 11677572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).