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

C22H30O5 — CID 73346826

IUPAC(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-(4-methylphenoxy)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
SMILESCc1ccc(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/C22H30O5/c1-13-5-8-16(9-6-13)23-19-15(3)18-10-7-14(2)17-11-12-21(4)25-20(24-19)22(17,18)27-26-21/h5-6,8-9,14-15,17-20H,7,10-12H2,1-4H3/t14-,15-,17+,18+,19+,20-,21+,22-/m1/s1
InChIKeyONMOKNITOLPIIM-BWOXILCISA-N
MW374.48 g/mol
LogP4.58
Rot. Bonds2

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

(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-(4-methylphenoxy)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane (PubChem CID 73346826) has the molecular formula C22H30O5 and a molecular weight of 374.48 g/mol. Its IUPAC name is (1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-(4-methylphenoxy)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane.

Molecular Properties

Compound Name(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-(4-methylphenoxy)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
PubChem CID73346826
Molecular FormulaC22H30O5
Molecular Weight374.48 g/mol
Exact Mass374.21
IUPAC Name(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-(4-methylphenoxy)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
SMILESCc1ccc(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/C22H30O5/c1-13-5-8-16(9-6-13)23-19-15(3)18-10-7-14(2)17-11-12-21(4)25-20(24-19)22(17,18)27-26-21/h5-6,8-9,14-15,17-20H,7,10-12H2,1-4H3/t14-,15-,17+,18+,19+,20-,21+,22-/m1/s1
InChIKeyONMOKNITOLPIIM-BWOXILCISA-N
XLogP4.58
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

(E)-3-(4-methoxyphenyl)-1-[4-[2-[[(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]ethoxy]phenyl]prop-2-en-1-one
CID 45268275
(E)-3-phenyl-1-[4-[2-[[(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]ethoxy]phenyl]prop-2-en-1-one
CID 45268276
(E)-3-(4-ethoxyphenyl)-1-[4-[2-[[(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]ethoxy]phenyl]prop-2-en-1-one
CID 45272572
(1S,4S,5R,8S,9R,10S,12R,13R)-10-(4-fluorophenoxy)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 10215844
(1S,4S,5R,8S,9R,10R,12R,13R)-10-(3,6-dimethoxynaphthalen-2-yl)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 10928537
(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-naphthalen-1-yloxy-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 10960578
(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-naphthalen-1-yloxy-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 11133359
(1S,4S,5R,8S,12R,13R)-1,5-dimethyl-9-(phenylmethoxymethyl)-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-ene
CID 11385142
(1S,4R,8S,12R,13R)-1-phenyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 11822789
(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-phenoxy-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 15427691
(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
3-[3-[[(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-yl]oxy]propoxy]benzene-1,2-diol
CID 44314350

Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-(4-methylphenoxy)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?
The IUPAC name of (1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-(4-methylphenoxy)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane (CID 73346826) is (1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-(4-methylphenoxy)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane.
What is the SMILES notation for (1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-(4-methylphenoxy)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?
The canonical SMILES for (1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-(4-methylphenoxy)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane is Cc1ccc(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 (1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-(4-methylphenoxy)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?
The InChIKey is ONMOKNITOLPIIM-BWOXILCISA-N. The full InChI is InChI=1S/C22H30O5/c1-13-5-8-16(9-6-13)23-19-15(3)18-10-7-14(2)17-11-12-21(4)25-20(24-19)22(17,18)27-26-21/h5-6,8-9,14-15,17-20H,7,10-12H2,1-4H3/t14-,15-,17+,18+,19+,20-,21+,22-/m1/s1.
What are the key properties of (1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-(4-methylphenoxy)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?
(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-(4-methylphenoxy)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane has a molecular weight of 374.48 g/mol, XLogP of 4.58, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-(4-methylphenoxy)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane is sourced from PubChem (CID 73346826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).