(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

C18H22ClNO6 — CID 11888664

IUPAC(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
SMILESCC1(C)O[C@@H]2O[C@@H](C(=O)Nc3ccc(Cl)cc3)[C@H]3OC(C)(C)O[C@@H]3[C@H]2O1
InChIInChI=1S/C18H22ClNO6/c1-17(2)23-11-12(24-17)14-16(26-18(3,4)25-14)22-13(11)15(21)20-10-7-5-9(19)6-8-10/h5-8,11-14,16H,1-4H3,(H,20,21)/t11-,12-,13+,14+,16-/m0/s1
InChIKeyXINPLTKQOKCZLO-JAAXMTQOSA-N
MW383.83 g/mol
LogP2.67
Rot. Bonds2

About (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

(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 (PubChem CID 11888664) has the molecular formula C18H22ClNO6 and a molecular weight of 383.83 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11888664
Molecular FormulaC18H22ClNO6
Molecular Weight383.83 g/mol
Exact Mass383.11
IUPAC Name(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
SMILESCC1(C)O[C@@H]2O[C@@H](C(=O)Nc3ccc(Cl)cc3)[C@H]3OC(C)(C)O[C@@H]3[C@H]2O1
InChIInChI=1S/C18H22ClNO6/c1-17(2)23-11-12(24-17)14-16(26-18(3,4)25-14)22-13(11)15(21)20-10-7-5-9(19)6-8-10/h5-8,11-14,16H,1-4H3,(H,20,21)/t11-,12-,13+,14+,16-/m0/s1
InChIKeyXINPLTKQOKCZLO-JAAXMTQOSA-N
XLogP2.67
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.83
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(1R,2S,6S,8S,9R)-N-(3-chloro-4-fluorophenyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 124722699
(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,8S,9S)-N-(3-chloro-4-methylphenyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 7164043
(1R,2S,6S,8S,9R)-4,4,11,11-tetramethyl-N-(4-sulfamoylphenyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 124746173
(1R,2R,6S,8S,9S)-N-(3-fluoro-4-methylphenyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 42223603
(1S,2R,6S,8R,9S)-N-(3-chloro-4-methoxyphenyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 51404466
(1R,2R,6S,8S,9S)-N-(5-chloro-2-methoxyphenyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 42223582
(1S,2S,6R,8R,9S)-N-(4-heptoxyphenyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 163052767
(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
(1S,2R,6S,8R,9S)-4,4,11,11-tetramethyl-N-[3-(4-methylanilino)-3-oxopropyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 25287817
4,4,11,11-tetramethyl-N-[2-[[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 22696387
(1S,2R,6S,8R,9S)-4,4,11,11-tetramethyl-N-[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 51667308

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)O[C@@H]2O[C@@H](C(=O)Nc3ccc(Cl)cc3)[C@H]3OC(C)(C)O[C@@H]3[C@H]2O1.
What is the InChIKey of (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?
The InChIKey is XINPLTKQOKCZLO-JAAXMTQOSA-N. The full InChI is InChI=1S/C18H22ClNO6/c1-17(2)23-11-12(24-17)14-16(26-18(3,4)25-14)22-13(11)15(21)20-10-7-5-9(19)6-8-10/h5-8,11-14,16H,1-4H3,(H,20,21)/t11-,12-,13+,14+,16-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 383.83 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11888664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).