(1S,4S,5R,8S,9R,10R,12R,13R)-10-(2,4-dimethoxyphenyl)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane

C23H32O6 — CID 73352733

IUPAC(1S,4S,5R,8S,9R,10R,12R,13R)-10-(2,4-dimethoxyphenyl)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
SMILESCOc1ccc([C@@H]2O[C@@H]3O[C@]4(C)CC[C@H]5[C@H](C)CC[C@@H]([C@H]2C)[C@@]35OO4)c(OC)c1
InChIInChI=1S/C23H32O6/c1-13-6-9-18-14(2)20(16-8-7-15(24-4)12-19(16)25-5)26-21-23(18)17(13)10-11-22(3,27-21)28-29-23/h7-8,12-14,17-18,20-21H,6,9-11H2,1-5H3/t13-,14-,17+,18+,20-,21-,22+,23-/m1/s1
InChIKeyHMCZKKGJAIEIRI-DLQZLCHUSA-N
MW404.50 g/mol
LogP4.63
Rot. Bonds3

About (1S,4S,5R,8S,9R,10R,12R,13R)-10-(2,4-dimethoxyphenyl)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane

(1S,4S,5R,8S,9R,10R,12R,13R)-10-(2,4-dimethoxyphenyl)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane (PubChem CID 73352733) has the molecular formula C23H32O6 and a molecular weight of 404.50 g/mol. Its IUPAC name is (1S,4S,5R,8S,9R,10R,12R,13R)-10-(2,4-dimethoxyphenyl)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane.

Molecular Properties

Compound Name(1S,4S,5R,8S,9R,10R,12R,13R)-10-(2,4-dimethoxyphenyl)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
PubChem CID73352733
Molecular FormulaC23H32O6
Molecular Weight404.50 g/mol
Exact Mass404.22
IUPAC Name(1S,4S,5R,8S,9R,10R,12R,13R)-10-(2,4-dimethoxyphenyl)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
SMILESCOc1ccc([C@@H]2O[C@@H]3O[C@]4(C)CC[C@H]5[C@H](C)CC[C@@H]([C@H]2C)[C@@]35OO4)c(OC)c1
InChIInChI=1S/C23H32O6/c1-13-6-9-18-14(2)20(16-8-7-15(24-4)12-19(16)25-5)26-21-23(18)17(13)10-11-22(3,27-21)28-29-23/h7-8,12-14,17-18,20-21H,6,9-11H2,1-5H3/t13-,14-,17+,18+,20-,21-,22+,23-/m1/s1
InChIKeyHMCZKKGJAIEIRI-DLQZLCHUSA-N
XLogP4.63
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,4S,5R,8S,9R,10R,12R,13R)-10-(2,4-dimethoxyphenyl)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R,8S,9R,10R,12R,13R)-10-(2,4-dimethoxyphenyl)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?
The IUPAC name of (1S,4S,5R,8S,9R,10R,12R,13R)-10-(2,4-dimethoxyphenyl)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane (CID 73352733) is (1S,4S,5R,8S,9R,10R,12R,13R)-10-(2,4-dimethoxyphenyl)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane.
What is the SMILES notation for (1S,4S,5R,8S,9R,10R,12R,13R)-10-(2,4-dimethoxyphenyl)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?
The canonical SMILES for (1S,4S,5R,8S,9R,10R,12R,13R)-10-(2,4-dimethoxyphenyl)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane is COc1ccc([C@@H]2O[C@@H]3O[C@]4(C)CC[C@H]5[C@H](C)CC[C@@H]([C@H]2C)[C@@]35OO4)c(OC)c1.
What is the InChIKey of (1S,4S,5R,8S,9R,10R,12R,13R)-10-(2,4-dimethoxyphenyl)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?
The InChIKey is HMCZKKGJAIEIRI-DLQZLCHUSA-N. The full InChI is InChI=1S/C23H32O6/c1-13-6-9-18-14(2)20(16-8-7-15(24-4)12-19(16)25-5)26-21-23(18)17(13)10-11-22(3,27-21)28-29-23/h7-8,12-14,17-18,20-21H,6,9-11H2,1-5H3/t13-,14-,17+,18+,20-,21-,22+,23-/m1/s1.
What are the key properties of (1S,4S,5R,8S,9R,10R,12R,13R)-10-(2,4-dimethoxyphenyl)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?
(1S,4S,5R,8S,9R,10R,12R,13R)-10-(2,4-dimethoxyphenyl)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane has a molecular weight of 404.50 g/mol, XLogP of 4.63, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5R,8S,9R,10R,12R,13R)-10-(2,4-dimethoxyphenyl)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane is sourced from PubChem (CID 73352733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).