(2-methoxyphenyl)methyl 3-[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]phenyl]butanoate

C33H42O8 — CID 73346667

IUPAC(2-methoxyphenyl)methyl 3-[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]phenyl]butanoate
SMILESCOc1ccccc1COC(=O)CC(C)c1ccc(O[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/C33H42O8/c1-20-10-15-27-22(3)30(38-31-33(27)26(20)16-17-32(4,39-31)40-41-33)37-25-13-11-23(12-14-25)21(2)18-29(34)36-19-24-8-6-7-9-28(24)35-5/h6-9,11-14,20-22,26-27,30-31H,10,15-19H2,1-5H3/t20-,21?,22-,26+,27+,30+,31-,32+,33-/m1/s1
InChIKeyDNMOOXSSVAYTFW-WDULUAGSSA-N
MW566.69 g/mol
LogP6.52
Rot. Bonds8

About (2-methoxyphenyl)methyl 3-[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]phenyl]butanoate

(2-methoxyphenyl)methyl 3-[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]phenyl]butanoate (PubChem CID 73346667) has the molecular formula C33H42O8 and a molecular weight of 566.69 g/mol. Its IUPAC name is (2-methoxyphenyl)methyl 3-[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]phenyl]butanoate.

Molecular Properties

Compound Name(2-methoxyphenyl)methyl 3-[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]phenyl]butanoate
PubChem CID73346667
Molecular FormulaC33H42O8
Molecular Weight566.69 g/mol
Exact Mass566.29
IUPAC Name(2-methoxyphenyl)methyl 3-[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]phenyl]butanoate
SMILESCOc1ccccc1COC(=O)CC(C)c1ccc(O[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/C33H42O8/c1-20-10-15-27-22(3)30(38-31-33(27)26(20)16-17-32(4,39-31)40-41-33)37-25-13-11-23(12-14-25)21(2)18-29(34)36-19-24-8-6-7-9-28(24)35-5/h6-9,11-14,20-22,26-27,30-31H,10,15-19H2,1-5H3/t20-,21?,22-,26+,27+,30+,31-,32+,33-/m1/s1
InChIKeyDNMOOXSSVAYTFW-WDULUAGSSA-N
XLogP6.52
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.69
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2-methoxyphenyl)methyl 3-[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]phenyl]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2-methoxyphenyl)methyl 3-[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]phenyl]butanoate?
The IUPAC name of (2-methoxyphenyl)methyl 3-[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]phenyl]butanoate (CID 73346667) is (2-methoxyphenyl)methyl 3-[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]phenyl]butanoate.
What is the SMILES notation for (2-methoxyphenyl)methyl 3-[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]phenyl]butanoate?
The canonical SMILES for (2-methoxyphenyl)methyl 3-[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]phenyl]butanoate is COc1ccccc1COC(=O)CC(C)c1ccc(O[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 (2-methoxyphenyl)methyl 3-[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]phenyl]butanoate?
The InChIKey is DNMOOXSSVAYTFW-WDULUAGSSA-N. The full InChI is InChI=1S/C33H42O8/c1-20-10-15-27-22(3)30(38-31-33(27)26(20)16-17-32(4,39-31)40-41-33)37-25-13-11-23(12-14-25)21(2)18-29(34)36-19-24-8-6-7-9-28(24)35-5/h6-9,11-14,20-22,26-27,30-31H,10,15-19H2,1-5H3/t20-,21?,22-,26+,27+,30+,31-,32+,33-/m1/s1.
What are the key properties of (2-methoxyphenyl)methyl 3-[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]phenyl]butanoate?
(2-methoxyphenyl)methyl 3-[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]phenyl]butanoate has a molecular weight of 566.69 g/mol, XLogP of 6.52, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxyphenyl)methyl 3-[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]phenyl]butanoate is sourced from PubChem (CID 73346667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).