[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl prop-2-enoate

C15H22O7 — CID 10969043

IUPAC[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl prop-2-enoate
SMILESC=CC(=O)OC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C15H22O7/c1-6-9(16)17-7-8-10-11(20-14(2,3)19-10)12-13(18-8)22-15(4,5)21-12/h6,8,10-13H,1,7H2,2-5H3/t8-,10+,11+,12-,13-/m1/s1
InChIKeyPVHFRWORCBIGDM-UUWLPUTASA-N
MW314.33 g/mol
LogP1.11
Rot. Bonds3

About [(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl prop-2-enoate

[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl prop-2-enoate (PubChem CID 10969043) has the molecular formula C15H22O7 and a molecular weight of 314.33 g/mol. Its IUPAC name is [(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl prop-2-enoate.

Molecular Properties

Compound Name[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl prop-2-enoate
PubChem CID10969043
Molecular FormulaC15H22O7
Molecular Weight314.33 g/mol
Exact Mass314.14
IUPAC Name[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl prop-2-enoate
SMILESC=CC(=O)OC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C15H22O7/c1-6-9(16)17-7-8-10-11(20-14(2,3)19-10)12-13(18-8)22-15(4,5)21-12/h6,8,10-13H,1,7H2,2-5H3/t8-,10+,11+,12-,13-/m1/s1
InChIKeyPVHFRWORCBIGDM-UUWLPUTASA-N
XLogP1.11
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.33
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl prop-2-enoate?
The IUPAC name of [(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl prop-2-enoate (CID 10969043) is [(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl prop-2-enoate.
What is the SMILES notation for [(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl prop-2-enoate?
The canonical SMILES for [(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl prop-2-enoate is C=CC(=O)OC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of [(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl prop-2-enoate?
The InChIKey is PVHFRWORCBIGDM-UUWLPUTASA-N. The full InChI is InChI=1S/C15H22O7/c1-6-9(16)17-7-8-10-11(20-14(2,3)19-10)12-13(18-8)22-15(4,5)21-12/h6,8,10-13H,1,7H2,2-5H3/t8-,10+,11+,12-,13-/m1/s1.
What are the key properties of [(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl prop-2-enoate?
[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl prop-2-enoate has a molecular weight of 314.33 g/mol, XLogP of 1.11, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl prop-2-enoate is sourced from PubChem (CID 10969043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).