(2-methoxyphenyl) 2-[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]phenoxy]propanoate

C31H38O8 — CID 73346664

IUPAC(2-methoxyphenyl) 2-[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]phenoxy]propanoate
SMILESCOc1ccccc1OC(=O)C(C)Oc1cccc([C@H]2O[C@@H]3O[C@]4(C)CC[C@H]5[C@H](C)CC[C@@H]([C@H]2C)[C@@]35OO4)c1
InChIInChI=1S/C31H38O8/c1-18-13-14-24-19(2)27(36-29-31(24)23(18)15-16-30(4,37-29)38-39-31)21-9-8-10-22(17-21)34-20(3)28(32)35-26-12-7-6-11-25(26)33-5/h6-12,17-20,23-24,27,29H,13-16H2,1-5H3/t18-,19-,20?,23+,24+,27+,29-,30+,31-/m1/s1
InChIKeyDURJXXZOUOZYJT-UNFVOTMYSA-N
MW538.64 g/mol
LogP5.99
Rot. Bonds6

About (2-methoxyphenyl) 2-[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]phenoxy]propanoate

(2-methoxyphenyl) 2-[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]phenoxy]propanoate (PubChem CID 73346664) has the molecular formula C31H38O8 and a molecular weight of 538.64 g/mol. Its IUPAC name is (2-methoxyphenyl) 2-[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]phenoxy]propanoate.

Molecular Properties

Compound Name(2-methoxyphenyl) 2-[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]phenoxy]propanoate
PubChem CID73346664
Molecular FormulaC31H38O8
Molecular Weight538.64 g/mol
Exact Mass538.26
IUPAC Name(2-methoxyphenyl) 2-[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]phenoxy]propanoate
SMILESCOc1ccccc1OC(=O)C(C)Oc1cccc([C@H]2O[C@@H]3O[C@]4(C)CC[C@H]5[C@H](C)CC[C@@H]([C@H]2C)[C@@]35OO4)c1
InChIInChI=1S/C31H38O8/c1-18-13-14-24-19(2)27(36-29-31(24)23(18)15-16-30(4,37-29)38-39-31)21-9-8-10-22(17-21)34-20(3)28(32)35-26-12-7-6-11-25(26)33-5/h6-12,17-20,23-24,27,29H,13-16H2,1-5H3/t18-,19-,20?,23+,24+,27+,29-,30+,31-/m1/s1
InChIKeyDURJXXZOUOZYJT-UNFVOTMYSA-N
XLogP5.99
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.64
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2-methoxyphenyl) 2-[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]phenoxy]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2-methoxyphenyl) 2-[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]phenoxy]propanoate?
The IUPAC name of (2-methoxyphenyl) 2-[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]phenoxy]propanoate (CID 73346664) is (2-methoxyphenyl) 2-[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]phenoxy]propanoate.
What is the SMILES notation for (2-methoxyphenyl) 2-[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]phenoxy]propanoate?
The canonical SMILES for (2-methoxyphenyl) 2-[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]phenoxy]propanoate is COc1ccccc1OC(=O)C(C)Oc1cccc([C@H]2O[C@@H]3O[C@]4(C)CC[C@H]5[C@H](C)CC[C@@H]([C@H]2C)[C@@]35OO4)c1.
What is the InChIKey of (2-methoxyphenyl) 2-[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]phenoxy]propanoate?
The InChIKey is DURJXXZOUOZYJT-UNFVOTMYSA-N. The full InChI is InChI=1S/C31H38O8/c1-18-13-14-24-19(2)27(36-29-31(24)23(18)15-16-30(4,37-29)38-39-31)21-9-8-10-22(17-21)34-20(3)28(32)35-26-12-7-6-11-25(26)33-5/h6-12,17-20,23-24,27,29H,13-16H2,1-5H3/t18-,19-,20?,23+,24+,27+,29-,30+,31-/m1/s1.
What are the key properties of (2-methoxyphenyl) 2-[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]phenoxy]propanoate?
(2-methoxyphenyl) 2-[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]phenoxy]propanoate has a molecular weight of 538.64 g/mol, XLogP of 5.99, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxyphenyl) 2-[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]phenoxy]propanoate is sourced from PubChem (CID 73346664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).