(1S,2R,4R,7E,11R,13R)-4,8,13,17-tetramethyl-3,12,19-trioxatetracyclo[14.3.0.02,4.011,13]nonadeca-7,16-diene

C20H30O3 — CID 162847685

IUPAC(1S,2R,4R,7E,11R,13R)-4,8,13,17-tetramethyl-3,12,19-trioxatetracyclo[14.3.0.02,4.011,13]nonadeca-7,16-diene
SMILESCC1=C2CC[C@@]3(C)O[C@@H]3CC/C(C)=C/CC[C@@]3(C)O[C@@H]3[C@H]2OC1
InChIInChI=1S/C20H30O3/c1-13-6-5-10-20(4)18(23-20)17-15(14(2)12-21-17)9-11-19(3)16(22-19)8-7-13/h6,16-18H,5,7-12H2,1-4H3/b13-6+/t16-,17+,18-,19-,20-/m1/s1
InChIKeyYQMVVGOORZXUKZ-GVDCFJIKSA-N
MW318.46 g/mol
LogP4.32
Rot. Bonds

About (1S,2R,4R,7E,11R,13R)-4,8,13,17-tetramethyl-3,12,19-trioxatetracyclo[14.3.0.02,4.011,13]nonadeca-7,16-diene

(1S,2R,4R,7E,11R,13R)-4,8,13,17-tetramethyl-3,12,19-trioxatetracyclo[14.3.0.02,4.011,13]nonadeca-7,16-diene (PubChem CID 162847685) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (1S,2R,4R,7E,11R,13R)-4,8,13,17-tetramethyl-3,12,19-trioxatetracyclo[14.3.0.02,4.011,13]nonadeca-7,16-diene.

Molecular Properties

Compound Name(1S,2R,4R,7E,11R,13R)-4,8,13,17-tetramethyl-3,12,19-trioxatetracyclo[14.3.0.02,4.011,13]nonadeca-7,16-diene
PubChem CID162847685
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(1S,2R,4R,7E,11R,13R)-4,8,13,17-tetramethyl-3,12,19-trioxatetracyclo[14.3.0.02,4.011,13]nonadeca-7,16-diene
SMILESCC1=C2CC[C@@]3(C)O[C@@H]3CC/C(C)=C/CC[C@@]3(C)O[C@@H]3[C@H]2OC1
InChIInChI=1S/C20H30O3/c1-13-6-5-10-20(4)18(23-20)17-15(14(2)12-21-17)9-11-19(3)16(22-19)8-7-13/h6,16-18H,5,7-12H2,1-4H3/b13-6+/t16-,17+,18-,19-,20-/m1/s1
InChIKeyYQMVVGOORZXUKZ-GVDCFJIKSA-N
XLogP4.32
TPSA34.29 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1S,2R,4R,7E,11R,13R)-4,8,13,17-tetramethyl-3,12,19-trioxatetracyclo[14.3.0.02,4.011,13]nonadeca-7,16-diene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R,7E,11R,13R)-4,8,13,17-tetramethyl-3,12,19-trioxatetracyclo[14.3.0.02,4.011,13]nonadeca-7,16-diene?
The IUPAC name of (1S,2R,4R,7E,11R,13R)-4,8,13,17-tetramethyl-3,12,19-trioxatetracyclo[14.3.0.02,4.011,13]nonadeca-7,16-diene (CID 162847685) is (1S,2R,4R,7E,11R,13R)-4,8,13,17-tetramethyl-3,12,19-trioxatetracyclo[14.3.0.02,4.011,13]nonadeca-7,16-diene.
What is the SMILES notation for (1S,2R,4R,7E,11R,13R)-4,8,13,17-tetramethyl-3,12,19-trioxatetracyclo[14.3.0.02,4.011,13]nonadeca-7,16-diene?
The canonical SMILES for (1S,2R,4R,7E,11R,13R)-4,8,13,17-tetramethyl-3,12,19-trioxatetracyclo[14.3.0.02,4.011,13]nonadeca-7,16-diene is CC1=C2CC[C@@]3(C)O[C@@H]3CC/C(C)=C/CC[C@@]3(C)O[C@@H]3[C@H]2OC1.
What is the InChIKey of (1S,2R,4R,7E,11R,13R)-4,8,13,17-tetramethyl-3,12,19-trioxatetracyclo[14.3.0.02,4.011,13]nonadeca-7,16-diene?
The InChIKey is YQMVVGOORZXUKZ-GVDCFJIKSA-N. The full InChI is InChI=1S/C20H30O3/c1-13-6-5-10-20(4)18(23-20)17-15(14(2)12-21-17)9-11-19(3)16(22-19)8-7-13/h6,16-18H,5,7-12H2,1-4H3/b13-6+/t16-,17+,18-,19-,20-/m1/s1.
What are the key properties of (1S,2R,4R,7E,11R,13R)-4,8,13,17-tetramethyl-3,12,19-trioxatetracyclo[14.3.0.02,4.011,13]nonadeca-7,16-diene?
(1S,2R,4R,7E,11R,13R)-4,8,13,17-tetramethyl-3,12,19-trioxatetracyclo[14.3.0.02,4.011,13]nonadeca-7,16-diene has a molecular weight of 318.46 g/mol, XLogP of 4.32, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R,7E,11R,13R)-4,8,13,17-tetramethyl-3,12,19-trioxatetracyclo[14.3.0.02,4.011,13]nonadeca-7,16-diene is sourced from PubChem (CID 162847685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).