(1R,2S,6S,7S,9R)-4,4,12,12-tetramethyl-7-prop-2-enoxy-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane

C15H24O6 — CID 11426557

IUPAC(1R,2S,6S,7S,9R)-4,4,12,12-tetramethyl-7-prop-2-enoxy-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane
SMILESC=CCO[C@H]1O[C@@H]2COC(C)(C)O[C@H]2[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C15H24O6/c1-6-7-16-13-12-11(20-15(4,5)21-12)10-9(18-13)8-17-14(2,3)19-10/h6,9-13H,1,7-8H2,2-5H3/t9-,10-,11+,12+,13+/m1/s1
InChIKeyOLFDWHBLAAGZGF-BNDIWNMDSA-N
MW300.35 g/mol
LogP1.59
Rot. Bonds3

About (1R,2S,6S,7S,9R)-4,4,12,12-tetramethyl-7-prop-2-enoxy-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane

(1R,2S,6S,7S,9R)-4,4,12,12-tetramethyl-7-prop-2-enoxy-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane (PubChem CID 11426557) has the molecular formula C15H24O6 and a molecular weight of 300.35 g/mol. Its IUPAC name is (1R,2S,6S,7S,9R)-4,4,12,12-tetramethyl-7-prop-2-enoxy-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane.

Molecular Properties

Compound Name(1R,2S,6S,7S,9R)-4,4,12,12-tetramethyl-7-prop-2-enoxy-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane
PubChem CID11426557
Molecular FormulaC15H24O6
Molecular Weight300.35 g/mol
Exact Mass300.16
IUPAC Name(1R,2S,6S,7S,9R)-4,4,12,12-tetramethyl-7-prop-2-enoxy-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane
SMILESC=CCO[C@H]1O[C@@H]2COC(C)(C)O[C@H]2[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C15H24O6/c1-6-7-16-13-12-11(20-15(4,5)21-12)10-9(18-13)8-17-14(2,3)19-10/h6,9-13H,1,7-8H2,2-5H3/t9-,10-,11+,12+,13+/m1/s1
InChIKeyOLFDWHBLAAGZGF-BNDIWNMDSA-N
XLogP1.59
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,2S,6S,7S,9R)-4,4,12,12-tetramethyl-7-prop-2-enoxy-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane with MolForge

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Related Compounds

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tributyl-[(Z)-3-[[(1R,2S,6S,7S,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-yl]oxy]prop-2-enyl]stannane
CID 11028323
(2S,3R,4S,5R,6R)-2-methoxy-3,4,5-tris(prop-2-enoxy)-6-(prop-2-enoxymethyl)oxane
CID 10871930
O-allylated 1,6-anhydro-beta-D-glucopyranose
CID 11448922
(4R,7S)-2,2,6-trimethyl-4-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 134865587
(2S,3R,4S,5S,6R)-2-methoxy-3,4,5-tris(prop-2-enoxy)-6-(prop-2-enoxymethyl)oxane
CID 14729598
[(2R,4aR,6R,7R,8S,8aR)-7-acetyloxy-2-methyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
CID 46909865
(3R,4aR,8aR)-2-methoxy-3-prop-2-enoxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran
CID 53235926
(1R,3S,7S,8S,9R)-5,5,11,11-tetramethyl-8-prop-2-enoxy-2,4,6,10,12-pentaoxatricyclo[7.4.0.03,7]tridecane
CID 101803681
O-allylated 1,6-anhydro-beta-D-mannopyranose
CID 102018984
(5S,6S,7R,8R)-2,2-dimethyl-6,7,8-tris(prop-2-enoxy)-1,3,10-trioxaspiro[4.5]decane
CID 102332526
(3R,7Z,14R)-1-methyl-2,5,10,13,16,17-hexaoxatetracyclo[12.2.1.03,12.04,15]heptadec-7-ene
CID 134863312

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S,7S,9R)-4,4,12,12-tetramethyl-7-prop-2-enoxy-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane?
The IUPAC name of (1R,2S,6S,7S,9R)-4,4,12,12-tetramethyl-7-prop-2-enoxy-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane (CID 11426557) is (1R,2S,6S,7S,9R)-4,4,12,12-tetramethyl-7-prop-2-enoxy-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane.
What is the SMILES notation for (1R,2S,6S,7S,9R)-4,4,12,12-tetramethyl-7-prop-2-enoxy-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane?
The canonical SMILES for (1R,2S,6S,7S,9R)-4,4,12,12-tetramethyl-7-prop-2-enoxy-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane is C=CCO[C@H]1O[C@@H]2COC(C)(C)O[C@H]2[C@@H]2OC(C)(C)O[C@H]12.
What is the InChIKey of (1R,2S,6S,7S,9R)-4,4,12,12-tetramethyl-7-prop-2-enoxy-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane?
The InChIKey is OLFDWHBLAAGZGF-BNDIWNMDSA-N. The full InChI is InChI=1S/C15H24O6/c1-6-7-16-13-12-11(20-15(4,5)21-12)10-9(18-13)8-17-14(2,3)19-10/h6,9-13H,1,7-8H2,2-5H3/t9-,10-,11+,12+,13+/m1/s1.
What are the key properties of (1R,2S,6S,7S,9R)-4,4,12,12-tetramethyl-7-prop-2-enoxy-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane?
(1R,2S,6S,7S,9R)-4,4,12,12-tetramethyl-7-prop-2-enoxy-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane has a molecular weight of 300.35 g/mol, XLogP of 1.59, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6S,7S,9R)-4,4,12,12-tetramethyl-7-prop-2-enoxy-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane is sourced from PubChem (CID 11426557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).