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

C21H28O4 — CID 101165374

IUPAC(1R,4S,5S,8S,9S,10S,12R,13R)-1,5,9-trimethyl-10-phenyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
SMILESC[C@@H]1[C@@H](c2ccccc2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@@H](C)CC[C@@H]1[C@@]24OO3
InChIInChI=1S/C21H28O4/c1-13-9-10-17-14(2)18(15-7-5-4-6-8-15)22-19-21(17)16(13)11-12-20(3,23-19)24-25-21/h4-8,13-14,16-19H,9-12H2,1-3H3/t13-,14-,16-,17-,18-,19+,20+,21+/m0/s1
InChIKeyZDMZNPHMYBFTMM-ZSWMWAOISA-N
MW344.45 g/mol
LogP4.61
Rot. Bonds1

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

(1R,4S,5S,8S,9S,10S,12R,13R)-1,5,9-trimethyl-10-phenyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane (PubChem CID 101165374) has the molecular formula C21H28O4 and a molecular weight of 344.45 g/mol. Its IUPAC name is (1R,4S,5S,8S,9S,10S,12R,13R)-1,5,9-trimethyl-10-phenyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane.

Molecular Properties

Compound Name(1R,4S,5S,8S,9S,10S,12R,13R)-1,5,9-trimethyl-10-phenyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
PubChem CID101165374
Molecular FormulaC21H28O4
Molecular Weight344.45 g/mol
Exact Mass344.20
IUPAC Name(1R,4S,5S,8S,9S,10S,12R,13R)-1,5,9-trimethyl-10-phenyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
SMILESC[C@@H]1[C@@H](c2ccccc2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@@H](C)CC[C@@H]1[C@@]24OO3
InChIInChI=1S/C21H28O4/c1-13-9-10-17-14(2)18(15-7-5-4-6-8-15)22-19-21(17)16(13)11-12-20(3,23-19)24-25-21/h4-8,13-14,16-19H,9-12H2,1-3H3/t13-,14-,16-,17-,18-,19+,20+,21+/m0/s1
InChIKeyZDMZNPHMYBFTMM-ZSWMWAOISA-N
XLogP4.61
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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

Launch Full Analysis

Related Compounds

(1R,4S,5S,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-phenyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 11427917
(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-phenoxy-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 15427692
(1S,5R,9R,10R,12R,13R)-10-(furan-2-yl)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 54075922
(1R,4S,5R,8S,9R,10R,12R,13R)-N-benzyl-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-amine
CID 176697262
(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-phenanthren-9-yl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 101336608
1-methyl-2-[(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]pyrrole
CID 11791959
1-methyl-2-[(1S,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]pyrrole
CID 171359967
(1R,4S,5R,8S,9R,12R,13R)-1,5,9,10-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane;(1S,4S,5R,8S,9R,12R,13R)-1,5,9,10-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 158180461
1-phenyl-2-[(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]ethanone
CID 11079571
(1R,4R,5R,8R,9S,10R,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-ol
CID 124769751
(1R,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-ol
CID 3000518
(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-ol
CID 11358077

Frequently Asked Questions

What is the IUPAC name of (1R,4S,5S,8S,9S,10S,12R,13R)-1,5,9-trimethyl-10-phenyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?
The IUPAC name of (1R,4S,5S,8S,9S,10S,12R,13R)-1,5,9-trimethyl-10-phenyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane (CID 101165374) is (1R,4S,5S,8S,9S,10S,12R,13R)-1,5,9-trimethyl-10-phenyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane.
What is the SMILES notation for (1R,4S,5S,8S,9S,10S,12R,13R)-1,5,9-trimethyl-10-phenyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?
The canonical SMILES for (1R,4S,5S,8S,9S,10S,12R,13R)-1,5,9-trimethyl-10-phenyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane is C[C@@H]1[C@@H](c2ccccc2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@@H](C)CC[C@@H]1[C@@]24OO3.
What is the InChIKey of (1R,4S,5S,8S,9S,10S,12R,13R)-1,5,9-trimethyl-10-phenyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?
The InChIKey is ZDMZNPHMYBFTMM-ZSWMWAOISA-N. The full InChI is InChI=1S/C21H28O4/c1-13-9-10-17-14(2)18(15-7-5-4-6-8-15)22-19-21(17)16(13)11-12-20(3,23-19)24-25-21/h4-8,13-14,16-19H,9-12H2,1-3H3/t13-,14-,16-,17-,18-,19+,20+,21+/m0/s1.
What are the key properties of (1R,4S,5S,8S,9S,10S,12R,13R)-1,5,9-trimethyl-10-phenyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?
(1R,4S,5S,8S,9S,10S,12R,13R)-1,5,9-trimethyl-10-phenyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane has a molecular weight of 344.45 g/mol, XLogP of 4.61, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5S,8S,9S,10S,12R,13R)-1,5,9-trimethyl-10-phenyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane is sourced from PubChem (CID 101165374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).