[(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 (E)-2-cyano-5-methylhex-2-enoate

C20H29NO7 — CID 101428893

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 (E)-2-cyano-5-methylhex-2-enoate
SMILESCC(C)C/C=C(\C#N)C(=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/C20H29NO7/c1-11(2)7-8-12(9-21)17(22)23-10-13-14-15(26-19(3,4)25-14)16-18(24-13)28-20(5,6)27-16/h8,11,13-16,18H,7,10H2,1-6H3/b12-8+/t13-,14+,15+,16-,18-/m1/s1
InChIKeyKGIUCRPKTBWVSY-HVIRUPSJSA-N
MW395.45 g/mol
LogP2.42
Rot. Bonds5

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 (E)-2-cyano-5-methylhex-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 (E)-2-cyano-5-methylhex-2-enoate (PubChem CID 101428893) has the molecular formula C20H29NO7 and a molecular weight of 395.45 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 (E)-2-cyano-5-methylhex-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 (E)-2-cyano-5-methylhex-2-enoate
PubChem CID101428893
Molecular FormulaC20H29NO7
Molecular Weight395.45 g/mol
Exact Mass395.19
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 (E)-2-cyano-5-methylhex-2-enoate
SMILESCC(C)C/C=C(\C#N)C(=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/C20H29NO7/c1-11(2)7-8-12(9-21)17(22)23-10-13-14-15(26-19(3,4)25-14)16-18(24-13)28-20(5,6)27-16/h8,11,13-16,18H,7,10H2,1-6H3/b12-8+/t13-,14+,15+,16-,18-/m1/s1
InChIKeyKGIUCRPKTBWVSY-HVIRUPSJSA-N
XLogP2.42
TPSA96.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.45
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'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 (E)-2-cyano-5-methylhex-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 (E)-2-cyano-5-methylhex-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 (E)-2-cyano-5-methylhex-2-enoate (CID 101428893) 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 (E)-2-cyano-5-methylhex-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 (E)-2-cyano-5-methylhex-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 (E)-2-cyano-5-methylhex-2-enoate is CC(C)C/C=C(\C#N)C(=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 (E)-2-cyano-5-methylhex-2-enoate?
The InChIKey is KGIUCRPKTBWVSY-HVIRUPSJSA-N. The full InChI is InChI=1S/C20H29NO7/c1-11(2)7-8-12(9-21)17(22)23-10-13-14-15(26-19(3,4)25-14)16-18(24-13)28-20(5,6)27-16/h8,11,13-16,18H,7,10H2,1-6H3/b12-8+/t13-,14+,15+,16-,18-/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 (E)-2-cyano-5-methylhex-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 (E)-2-cyano-5-methylhex-2-enoate has a molecular weight of 395.45 g/mol, XLogP of 2.42, 5 rotatable bonds, 0 hydrogen bond donors, and 8 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 (E)-2-cyano-5-methylhex-2-enoate is sourced from PubChem (CID 101428893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).