1-O-[2-(3-hydroxy-4-methoxyphenyl)ethyl] 4-O-[(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] butanedioate

C28H38O10 — CID 59456122

IUPAC1-O-[2-(3-hydroxy-4-methoxyphenyl)ethyl] 4-O-[(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] butanedioate
SMILESCOc1ccc(CCOC(=O)CCC(=O)O[C@@H]2O[C@@H]3O[C@]4(C)CC[C@H]5[C@H](C)CCC([C@H]2C)C35OO4)cc1O
InChIInChI=1S/C28H38O10/c1-16-5-7-20-17(2)25(35-26-28(20)19(16)11-13-27(3,36-26)37-38-28)34-24(31)10-9-23(30)33-14-12-18-6-8-22(32-4)21(29)15-18/h6,8,15-17,19-20,25-26,29H,5,7,9-14H2,1-4H3/t16-,17-,19+,20?,25-,26-,27+,28?/m1/s1
InChIKeyRCFXAYLKIZDMNC-QKDKRIACSA-N
MW534.60 g/mol
LogP4.02
Rot. Bonds8

About 1-O-[2-(3-hydroxy-4-methoxyphenyl)ethyl] 4-O-[(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] butanedioate

1-O-[2-(3-hydroxy-4-methoxyphenyl)ethyl] 4-O-[(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] butanedioate (PubChem CID 59456122) has the molecular formula C28H38O10 and a molecular weight of 534.60 g/mol. Its IUPAC name is 1-O-[2-(3-hydroxy-4-methoxyphenyl)ethyl] 4-O-[(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] butanedioate.

Molecular Properties

Compound Name1-O-[2-(3-hydroxy-4-methoxyphenyl)ethyl] 4-O-[(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] butanedioate
PubChem CID59456122
Molecular FormulaC28H38O10
Molecular Weight534.60 g/mol
Exact Mass534.25
IUPAC Name1-O-[2-(3-hydroxy-4-methoxyphenyl)ethyl] 4-O-[(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] butanedioate
SMILESCOc1ccc(CCOC(=O)CCC(=O)O[C@@H]2O[C@@H]3O[C@]4(C)CC[C@H]5[C@H](C)CCC([C@H]2C)C35OO4)cc1O
InChIInChI=1S/C28H38O10/c1-16-5-7-20-17(2)25(35-26-28(20)19(16)11-13-27(3,36-26)37-38-28)34-24(31)10-9-23(30)33-14-12-18-6-8-22(32-4)21(29)15-18/h6,8,15-17,19-20,25-26,29H,5,7,9-14H2,1-4H3/t16-,17-,19+,20?,25-,26-,27+,28?/m1/s1
InChIKeyRCFXAYLKIZDMNC-QKDKRIACSA-N
XLogP4.02
TPSA118.98 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.60
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-O-[2-(3-hydroxy-4-methoxyphenyl)ethyl] 4-O-[(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] butanedioate with MolForge

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Related Compounds

1-O-[2-[3-oxo-3-[2-[4-oxo-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]butanoyl]oxyethoxy]propanoyl]oxyethyl] 4-O-[(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] butanedioate
CID 171351914
[(1R,4R,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-[2-(3,4-dihydroxyphenyl)ethylamino]-4-oxobutanoate
CID 124917879
[(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-[2-(3,4-dihydroxyphenyl)ethylamino]-4-oxobutanoate
CID 98138019
[(5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-[2-(3,4-dihydroxyphenyl)ethylamino]-4-oxobutanoate
CID 90480504
bis[(1R,4S,5R,8R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] butanedioate
CID 125113535
[(1R,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-oxopentanoate
CID 160727675
[(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
4-oxo-4-[[(5R,9R,10R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoic acid
CID 118070375
4-oxo-4-[[(1S,5R,9R,10S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoic acid
CID 11520210
4-oxo-4-[[(1R,4S,5R,8S,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoic acid
CID 163050713
sodium 4-oxo-4-[[(1S,9R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoate
CID 59111512
sodium 4-oxo-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]butanoate
CID 100926051

Frequently Asked Questions

What is the IUPAC name of 1-O-[2-(3-hydroxy-4-methoxyphenyl)ethyl] 4-O-[(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] butanedioate?
The IUPAC name of 1-O-[2-(3-hydroxy-4-methoxyphenyl)ethyl] 4-O-[(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] butanedioate (CID 59456122) is 1-O-[2-(3-hydroxy-4-methoxyphenyl)ethyl] 4-O-[(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] butanedioate.
What is the SMILES notation for 1-O-[2-(3-hydroxy-4-methoxyphenyl)ethyl] 4-O-[(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] butanedioate?
The canonical SMILES for 1-O-[2-(3-hydroxy-4-methoxyphenyl)ethyl] 4-O-[(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] butanedioate is COc1ccc(CCOC(=O)CCC(=O)O[C@@H]2O[C@@H]3O[C@]4(C)CC[C@H]5[C@H](C)CCC([C@H]2C)C35OO4)cc1O.
What is the InChIKey of 1-O-[2-(3-hydroxy-4-methoxyphenyl)ethyl] 4-O-[(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] butanedioate?
The InChIKey is RCFXAYLKIZDMNC-QKDKRIACSA-N. The full InChI is InChI=1S/C28H38O10/c1-16-5-7-20-17(2)25(35-26-28(20)19(16)11-13-27(3,36-26)37-38-28)34-24(31)10-9-23(30)33-14-12-18-6-8-22(32-4)21(29)15-18/h6,8,15-17,19-20,25-26,29H,5,7,9-14H2,1-4H3/t16-,17-,19+,20?,25-,26-,27+,28?/m1/s1.
What are the key properties of 1-O-[2-(3-hydroxy-4-methoxyphenyl)ethyl] 4-O-[(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] butanedioate?
1-O-[2-(3-hydroxy-4-methoxyphenyl)ethyl] 4-O-[(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] butanedioate has a molecular weight of 534.60 g/mol, XLogP of 4.02, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2-(3-hydroxy-4-methoxyphenyl)ethyl] 4-O-[(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] butanedioate is sourced from PubChem (CID 59456122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).