(1S,2R,6R,8S,9S)-4,4,11,11-tetramethyl-N-prop-2-ynyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-9-carboxamide

C15H21NO6 — CID 102215172

IUPAC(1S,2R,6R,8S,9S)-4,4,11,11-tetramethyl-N-prop-2-ynyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-9-carboxamide
SMILESC#CCNC(=O)[C@H]1OC(C)(C)O[C@@H]2[C@H]3OC(C)(C)O[C@H]3O[C@@H]21
InChIInChI=1S/C15H21NO6/c1-6-7-16-12(17)10-8-9(19-14(2,3)20-10)11-13(18-8)22-15(4,5)21-11/h1,8-11,13H,7H2,2-5H3,(H,16,17)/t8-,9-,10-,11+,13+/m0/s1
InChIKeyIGUABLZFSHFQPG-HKLXJQGRSA-N
MW311.33 g/mol
LogP0.13
Rot. Bonds2

About (1S,2R,6R,8S,9S)-4,4,11,11-tetramethyl-N-prop-2-ynyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-9-carboxamide

(1S,2R,6R,8S,9S)-4,4,11,11-tetramethyl-N-prop-2-ynyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-9-carboxamide (PubChem CID 102215172) has the molecular formula C15H21NO6 and a molecular weight of 311.33 g/mol. Its IUPAC name is (1S,2R,6R,8S,9S)-4,4,11,11-tetramethyl-N-prop-2-ynyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-9-carboxamide.

Molecular Properties

Compound Name(1S,2R,6R,8S,9S)-4,4,11,11-tetramethyl-N-prop-2-ynyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-9-carboxamide
PubChem CID102215172
Molecular FormulaC15H21NO6
Molecular Weight311.33 g/mol
Exact Mass311.14
IUPAC Name(1S,2R,6R,8S,9S)-4,4,11,11-tetramethyl-N-prop-2-ynyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-9-carboxamide
SMILESC#CCNC(=O)[C@H]1OC(C)(C)O[C@@H]2[C@H]3OC(C)(C)O[C@H]3O[C@@H]21
InChIInChI=1S/C15H21NO6/c1-6-7-16-12(17)10-8-9(19-14(2,3)20-10)11-13(18-8)22-15(4,5)21-11/h1,8-11,13H,7H2,2-5H3,(H,16,17)/t8-,9-,10-,11+,13+/m0/s1
InChIKeyIGUABLZFSHFQPG-HKLXJQGRSA-N
XLogP0.13
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,2R,6R,8S,9S)-4,4,11,11-tetramethyl-N-prop-2-ynyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-9-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,8S,9S)-4,4,11,11-tetramethyl-N-prop-2-ynyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-9-carboxamide?
The IUPAC name of (1S,2R,6R,8S,9S)-4,4,11,11-tetramethyl-N-prop-2-ynyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-9-carboxamide (CID 102215172) is (1S,2R,6R,8S,9S)-4,4,11,11-tetramethyl-N-prop-2-ynyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-9-carboxamide.
What is the SMILES notation for (1S,2R,6R,8S,9S)-4,4,11,11-tetramethyl-N-prop-2-ynyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-9-carboxamide?
The canonical SMILES for (1S,2R,6R,8S,9S)-4,4,11,11-tetramethyl-N-prop-2-ynyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-9-carboxamide is C#CCNC(=O)[C@H]1OC(C)(C)O[C@@H]2[C@H]3OC(C)(C)O[C@H]3O[C@@H]21.
What is the InChIKey of (1S,2R,6R,8S,9S)-4,4,11,11-tetramethyl-N-prop-2-ynyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-9-carboxamide?
The InChIKey is IGUABLZFSHFQPG-HKLXJQGRSA-N. The full InChI is InChI=1S/C15H21NO6/c1-6-7-16-12(17)10-8-9(19-14(2,3)20-10)11-13(18-8)22-15(4,5)21-11/h1,8-11,13H,7H2,2-5H3,(H,16,17)/t8-,9-,10-,11+,13+/m0/s1.
What are the key properties of (1S,2R,6R,8S,9S)-4,4,11,11-tetramethyl-N-prop-2-ynyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-9-carboxamide?
(1S,2R,6R,8S,9S)-4,4,11,11-tetramethyl-N-prop-2-ynyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-9-carboxamide has a molecular weight of 311.33 g/mol, XLogP of 0.13, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,8S,9S)-4,4,11,11-tetramethyl-N-prop-2-ynyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-9-carboxamide is sourced from PubChem (CID 102215172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).