(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-[2-[(4-methylphenyl)methoxymethyl]-3-[(1R,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]propyl]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane

C42H62O9 — CID 16659226

IUPAC(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-[2-[(4-methylphenyl)methoxymethyl]-3-[(1R,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]propyl]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
SMILESCc1ccc(COCC(C[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[C@H]2O[C@@H]3O[C@@]4(C)CC[C@H]5[C@H](C)CC[C@@H]([C@H]2C)[C@@]35OO4)cc1
InChIInChI=1S/C42H62O9/c1-24-8-12-29(13-9-24)22-43-23-30(20-35-27(4)33-14-10-25(2)31-16-18-39(6)46-37(44-35)41(31,33)50-48-39)21-36-28(5)34-15-11-26(3)32-17-19-40(7)47-38(45-36)42(32,34)51-49-40/h8-9,12-13,25-28,30-38H,10-11,14-23H2,1-7H3/t25-,26-,27-,28-,31+,32+,33+,34+,35-,36-,37-,38-,39-,40-,41-,42-/m1/s1
InChIKeyKHKARXCOCVWTON-MDMAFYNFSA-N
MW710.95 g/mol
LogP8.41
Rot. Bonds8

About (1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-[2-[(4-methylphenyl)methoxymethyl]-3-[(1R,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]propyl]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane

(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-[2-[(4-methylphenyl)methoxymethyl]-3-[(1R,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]propyl]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane (PubChem CID 16659226) has the molecular formula C42H62O9 and a molecular weight of 710.95 g/mol. Its IUPAC name is (1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-[2-[(4-methylphenyl)methoxymethyl]-3-[(1R,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]propyl]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane.

Molecular Properties

Compound Name(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-[2-[(4-methylphenyl)methoxymethyl]-3-[(1R,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]propyl]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
PubChem CID16659226
Molecular FormulaC42H62O9
Molecular Weight710.95 g/mol
Exact Mass710.44
IUPAC Name(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-[2-[(4-methylphenyl)methoxymethyl]-3-[(1R,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]propyl]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
SMILESCc1ccc(COCC(C[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[C@H]2O[C@@H]3O[C@@]4(C)CC[C@H]5[C@H](C)CC[C@@H]([C@H]2C)[C@@]35OO4)cc1
InChIInChI=1S/C42H62O9/c1-24-8-12-29(13-9-24)22-43-23-30(20-35-27(4)33-14-10-25(2)31-16-18-39(6)46-37(44-35)41(31,33)50-48-39)21-36-28(5)34-15-11-26(3)32-17-19-40(7)47-38(45-36)42(32,34)51-49-40/h8-9,12-13,25-28,30-38H,10-11,14-23H2,1-7H3/t25-,26-,27-,28-,31+,32+,33+,34+,35-,36-,37-,38-,39-,40-,41-,42-/m1/s1
InChIKeyKHKARXCOCVWTON-MDMAFYNFSA-N
XLogP8.41
TPSA83.07 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.95
LogP ≤ 58.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-[2-[(4-methylphenyl)methoxymethyl]-3-[(1R,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]propyl]-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 (1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-[2-[(4-methylphenyl)methoxymethyl]-3-[(1R,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]propyl]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?
The IUPAC name of (1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-[2-[(4-methylphenyl)methoxymethyl]-3-[(1R,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]propyl]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane (CID 16659226) is (1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-[2-[(4-methylphenyl)methoxymethyl]-3-[(1R,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]propyl]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane.
What is the SMILES notation for (1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-[2-[(4-methylphenyl)methoxymethyl]-3-[(1R,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]propyl]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?
The canonical SMILES for (1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-[2-[(4-methylphenyl)methoxymethyl]-3-[(1R,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]propyl]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane is Cc1ccc(COCC(C[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[C@H]2O[C@@H]3O[C@@]4(C)CC[C@H]5[C@H](C)CC[C@@H]([C@H]2C)[C@@]35OO4)cc1.
What is the InChIKey of (1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-[2-[(4-methylphenyl)methoxymethyl]-3-[(1R,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]propyl]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?
The InChIKey is KHKARXCOCVWTON-MDMAFYNFSA-N. The full InChI is InChI=1S/C42H62O9/c1-24-8-12-29(13-9-24)22-43-23-30(20-35-27(4)33-14-10-25(2)31-16-18-39(6)46-37(44-35)41(31,33)50-48-39)21-36-28(5)34-15-11-26(3)32-17-19-40(7)47-38(45-36)42(32,34)51-49-40/h8-9,12-13,25-28,30-38H,10-11,14-23H2,1-7H3/t25-,26-,27-,28-,31+,32+,33+,34+,35-,36-,37-,38-,39-,40-,41-,42-/m1/s1.
What are the key properties of (1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-[2-[(4-methylphenyl)methoxymethyl]-3-[(1R,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]propyl]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?
(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-[2-[(4-methylphenyl)methoxymethyl]-3-[(1R,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]propyl]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane has a molecular weight of 710.95 g/mol, XLogP of 8.41, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-[2-[(4-methylphenyl)methoxymethyl]-3-[(1R,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]propyl]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane is sourced from PubChem (CID 16659226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).