(1R,2R,6S,8S,9R)-N'-benzoyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbohydrazide

C19H24N2O7 — CID 124718329

IUPAC(1R,2R,6S,8S,9R)-N'-benzoyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbohydrazide
SMILESCC1(C)O[C@@H]2[C@@H](O1)[C@@H](C(=O)NNC(=O)c1ccccc1)O[C@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C19H24N2O7/c1-18(2)25-11-12(26-18)14-17(28-19(3,4)27-14)24-13(11)16(23)21-20-15(22)10-8-6-5-7-9-10/h5-9,11-14,17H,1-4H3,(H,20,22)(H,21,23)/t11-,12-,13+,14-,17+/m1/s1
InChIKeyBGMTWABTHDGCHS-MPZWGZMNSA-N
MW392.41 g/mol
LogP0.84
Rot. Bonds2

About (1R,2R,6S,8S,9R)-N'-benzoyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbohydrazide

(1R,2R,6S,8S,9R)-N'-benzoyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbohydrazide (PubChem CID 124718329) has the molecular formula C19H24N2O7 and a molecular weight of 392.41 g/mol. Its IUPAC name is (1R,2R,6S,8S,9R)-N'-benzoyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbohydrazide.

Molecular Properties

Compound Name(1R,2R,6S,8S,9R)-N'-benzoyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbohydrazide
PubChem CID124718329
Molecular FormulaC19H24N2O7
Molecular Weight392.41 g/mol
Exact Mass392.16
IUPAC Name(1R,2R,6S,8S,9R)-N'-benzoyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbohydrazide
SMILESCC1(C)O[C@@H]2[C@@H](O1)[C@@H](C(=O)NNC(=O)c1ccccc1)O[C@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C19H24N2O7/c1-18(2)25-11-12(26-18)14-17(28-19(3,4)27-14)24-13(11)16(23)21-20-15(22)10-8-6-5-7-9-10/h5-9,11-14,17H,1-4H3,(H,20,22)(H,21,23)/t11-,12-,13+,14-,17+/m1/s1
InChIKeyBGMTWABTHDGCHS-MPZWGZMNSA-N
XLogP0.84
TPSA104.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (1R,2R,6S,8S,9R)-N'-benzoyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbohydrazide with MolForge

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Related Compounds

N-[3-oxo-3-[2-[(1R,2S,6S,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl]hydrazinyl]propyl]benzamide
CID 129431401
(1S,2R,6S,8S,9R)-N-benzyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 124766563
(1S,2R,6R,8S,9R)-N-(2-hydroxyphenyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 11874612
N-(benzylideneamino)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 3667540
(1S,2R,6R,8R,9R)-4,4,11,11-tetramethyl-N-(2-methylphenyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 124711607
methyl 2-[[(1S,2R,6R,8R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl]amino]benzoate
CID 124711026
methyl 2-[[(1S,2R,6S,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl]amino]benzoate
CID 11891018
(1S,2S,6S,8S,9R)-N-(2-iodophenyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 92693577
phenyl (1S,2R,6S,8R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylate
CID 11863747
(1S,2S,6R,8R,9S)-N-(4-acetylphenyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 163072943
(1S,2R,6S,8S,9R)-4,4,11,11-tetramethyl-N-(4-methylphenyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 7165511
(1S,2R,6S,8R,9S)-N-(4-chlorophenyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 11888664

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S,8S,9R)-N'-benzoyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbohydrazide?
The IUPAC name of (1R,2R,6S,8S,9R)-N'-benzoyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbohydrazide (CID 124718329) is (1R,2R,6S,8S,9R)-N'-benzoyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbohydrazide.
What is the SMILES notation for (1R,2R,6S,8S,9R)-N'-benzoyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbohydrazide?
The canonical SMILES for (1R,2R,6S,8S,9R)-N'-benzoyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbohydrazide is CC1(C)O[C@@H]2[C@@H](O1)[C@@H](C(=O)NNC(=O)c1ccccc1)O[C@H]1OC(C)(C)O[C@@H]12.
What is the InChIKey of (1R,2R,6S,8S,9R)-N'-benzoyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbohydrazide?
The InChIKey is BGMTWABTHDGCHS-MPZWGZMNSA-N. The full InChI is InChI=1S/C19H24N2O7/c1-18(2)25-11-12(26-18)14-17(28-19(3,4)27-14)24-13(11)16(23)21-20-15(22)10-8-6-5-7-9-10/h5-9,11-14,17H,1-4H3,(H,20,22)(H,21,23)/t11-,12-,13+,14-,17+/m1/s1.
What are the key properties of (1R,2R,6S,8S,9R)-N'-benzoyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbohydrazide?
(1R,2R,6S,8S,9R)-N'-benzoyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbohydrazide has a molecular weight of 392.41 g/mol, XLogP of 0.84, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6S,8S,9R)-N'-benzoyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbohydrazide is sourced from PubChem (CID 124718329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).