(1S,8R,9S)-4,4,11,11-tetramethyl-8-(prop-1-en-2-yloxymethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane

C15H24O6 — CID 89323812

IUPAC(1S,8R,9S)-4,4,11,11-tetramethyl-8-(prop-1-en-2-yloxymethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
SMILESC=C(C)OC[C@H]1OC2OC(C)(C)OC2[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C15H24O6/c1-8(2)16-7-9-10-11(19-14(3,4)18-10)12-13(17-9)21-15(5,6)20-12/h9-13H,1,7H2,2-6H3/t9-,10+,11+,12?,13?/m1/s1
InChIKeySSZWCLBRSYDIAZ-SJGRQUNQSA-N
MW300.35 g/mol
LogP1.93
Rot. Bonds3

About (1S,8R,9S)-4,4,11,11-tetramethyl-8-(prop-1-en-2-yloxymethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane

(1S,8R,9S)-4,4,11,11-tetramethyl-8-(prop-1-en-2-yloxymethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane (PubChem CID 89323812) has the molecular formula C15H24O6 and a molecular weight of 300.35 g/mol. Its IUPAC name is (1S,8R,9S)-4,4,11,11-tetramethyl-8-(prop-1-en-2-yloxymethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane.

Molecular Properties

Compound Name(1S,8R,9S)-4,4,11,11-tetramethyl-8-(prop-1-en-2-yloxymethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
PubChem CID89323812
Molecular FormulaC15H24O6
Molecular Weight300.35 g/mol
Exact Mass300.16
IUPAC Name(1S,8R,9S)-4,4,11,11-tetramethyl-8-(prop-1-en-2-yloxymethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
SMILESC=C(C)OC[C@H]1OC2OC(C)(C)OC2[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C15H24O6/c1-8(2)16-7-9-10-11(19-14(3,4)18-10)12-13(17-9)21-15(5,6)20-12/h9-13H,1,7H2,2-6H3/t9-,10+,11+,12?,13?/m1/s1
InChIKeySSZWCLBRSYDIAZ-SJGRQUNQSA-N
XLogP1.93
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 ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze (1S,8R,9S)-4,4,11,11-tetramethyl-8-(prop-1-en-2-yloxymethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,8R,9S)-4,4,11,11-tetramethyl-8-(prop-1-en-2-yloxymethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
The IUPAC name of (1S,8R,9S)-4,4,11,11-tetramethyl-8-(prop-1-en-2-yloxymethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane (CID 89323812) is (1S,8R,9S)-4,4,11,11-tetramethyl-8-(prop-1-en-2-yloxymethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane.
What is the SMILES notation for (1S,8R,9S)-4,4,11,11-tetramethyl-8-(prop-1-en-2-yloxymethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
The canonical SMILES for (1S,8R,9S)-4,4,11,11-tetramethyl-8-(prop-1-en-2-yloxymethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane is C=C(C)OC[C@H]1OC2OC(C)(C)OC2[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of (1S,8R,9S)-4,4,11,11-tetramethyl-8-(prop-1-en-2-yloxymethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
The InChIKey is SSZWCLBRSYDIAZ-SJGRQUNQSA-N. The full InChI is InChI=1S/C15H24O6/c1-8(2)16-7-9-10-11(19-14(3,4)18-10)12-13(17-9)21-15(5,6)20-12/h9-13H,1,7H2,2-6H3/t9-,10+,11+,12?,13?/m1/s1.
What are the key properties of (1S,8R,9S)-4,4,11,11-tetramethyl-8-(prop-1-en-2-yloxymethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
(1S,8R,9S)-4,4,11,11-tetramethyl-8-(prop-1-en-2-yloxymethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane has a molecular weight of 300.35 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8R,9S)-4,4,11,11-tetramethyl-8-(prop-1-en-2-yloxymethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane is sourced from PubChem (CID 89323812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).