(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

C25H37NO7 — CID 163052767

IUPAC(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
SMILESCCCCCCCOc1ccc(NC(=O)[C@@H]2O[C@@H]3OC(C)(C)O[C@H]3[C@H]3OC(C)(C)O[C@@H]32)cc1
InChIInChI=1S/C25H37NO7/c1-6-7-8-9-10-15-28-17-13-11-16(12-14-17)26-22(27)20-18-19(31-24(2,3)30-18)21-23(29-20)33-25(4,5)32-21/h11-14,18-21,23H,6-10,15H2,1-5H3,(H,26,27)/t18-,19-,20+,21-,23+/m0/s1
InChIKeyXDPZRTZZFOLITE-KHYDEXNFSA-N
MW463.57 g/mol
LogP4.37
Rot. Bonds9

About (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

(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 (PubChem CID 163052767) has the molecular formula C25H37NO7 and a molecular weight of 463.57 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163052767
Molecular FormulaC25H37NO7
Molecular Weight463.57 g/mol
Exact Mass463.26
IUPAC Name(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
SMILESCCCCCCCOc1ccc(NC(=O)[C@@H]2O[C@@H]3OC(C)(C)O[C@H]3[C@H]3OC(C)(C)O[C@@H]32)cc1
InChIInChI=1S/C25H37NO7/c1-6-7-8-9-10-15-28-17-13-11-16(12-14-17)26-22(27)20-18-19(31-24(2,3)30-18)21-23(29-20)33-25(4,5)32-21/h11-14,18-21,23H,6-10,15H2,1-5H3,(H,26,27)/t18-,19-,20+,21-,23+/m0/s1
InChIKeyXDPZRTZZFOLITE-KHYDEXNFSA-N
XLogP4.37
TPSA84.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.57
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

CID 100849619
CID 100849619
CID 3625177
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CID 98399642
CID 98399642
(1S,2R,6R,8R,9R)-4,4,11,11-tetramethyl-N-(2-pentoxyphenyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 124772160
CID 163072868
CID 163072868
(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
(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
(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
[(E)-[(3aR,5R,6S,6aR)-6-decoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methylideneamino] N-(4-methoxyphenyl)carbamate
CID 11712920
ethyl 4-[[(2R)-2-[[(1S,2S,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl]amino]propanoyl]amino]benzoate
CID 163072282
(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,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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCCCCOc1ccc(NC(=O)[C@@H]2O[C@@H]3OC(C)(C)O[C@H]3[C@H]3OC(C)(C)O[C@@H]32)cc1.
What is the InChIKey of (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?
The InChIKey is XDPZRTZZFOLITE-KHYDEXNFSA-N. The full InChI is InChI=1S/C25H37NO7/c1-6-7-8-9-10-15-28-17-13-11-16(12-14-17)26-22(27)20-18-19(31-24(2,3)30-18)21-23(29-20)33-25(4,5)32-21/h11-14,18-21,23H,6-10,15H2,1-5H3,(H,26,27)/t18-,19-,20+,21-,23+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 463.57 g/mol, XLogP of 4.37, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163052767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).