N-[(5S,6S,8R,10R)-5-(2-hydroxy-3-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]benzamide

C26H31NO4 — CID 132766590

IUPACN-[(5S,6S,8R,10R)-5-(2-hydroxy-3-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]benzamide
SMILESCOc1cccc([C@H]2OCCC34C[C@@H](C[C@H]23)C(C)(C)[C@H]4NC(=O)c2ccccc2)c1O
InChIInChI=1S/C26H31NO4/c1-25(2)17-14-19-22(18-10-7-11-20(30-3)21(18)28)31-13-12-26(19,15-17)24(25)27-23(29)16-8-5-4-6-9-16/h4-11,17,19,22,24,28H,12-15H2,1-3H3,(H,27,29)/t17-,19-,22-,24-,26?/m1/s1
InChIKeyQPDKPJYZEQBIIK-YTOYZRGPSA-N
MW421.54 g/mol
LogP4.71
Rot. Bonds4

About N-[(5S,6S,8R,10R)-5-(2-hydroxy-3-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]benzamide

N-[(5S,6S,8R,10R)-5-(2-hydroxy-3-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]benzamide (PubChem CID 132766590) has the molecular formula C26H31NO4 and a molecular weight of 421.54 g/mol. Its IUPAC name is N-[(5S,6S,8R,10R)-5-(2-hydroxy-3-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]benzamide.

Molecular Properties

Compound NameN-[(5S,6S,8R,10R)-5-(2-hydroxy-3-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]benzamide
PubChem CID132766590
Molecular FormulaC26H31NO4
Molecular Weight421.54 g/mol
Exact Mass421.23
IUPAC NameN-[(5S,6S,8R,10R)-5-(2-hydroxy-3-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]benzamide
SMILESCOc1cccc([C@H]2OCCC34C[C@@H](C[C@H]23)C(C)(C)[C@H]4NC(=O)c2ccccc2)c1O
InChIInChI=1S/C26H31NO4/c1-25(2)17-14-19-22(18-10-7-11-20(30-3)21(18)28)31-13-12-26(19,15-17)24(25)27-23(29)16-8-5-4-6-9-16/h4-11,17,19,22,24,28H,12-15H2,1-3H3,(H,27,29)/t17-,19-,22-,24-,26?/m1/s1
InChIKeyQPDKPJYZEQBIIK-YTOYZRGPSA-N
XLogP4.71
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(5S,6S,8R,10R)-5-(2-hydroxy-3-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]benzamide?
The IUPAC name of N-[(5S,6S,8R,10R)-5-(2-hydroxy-3-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]benzamide (CID 132766590) is N-[(5S,6S,8R,10R)-5-(2-hydroxy-3-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]benzamide.
What is the SMILES notation for N-[(5S,6S,8R,10R)-5-(2-hydroxy-3-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]benzamide?
The canonical SMILES for N-[(5S,6S,8R,10R)-5-(2-hydroxy-3-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]benzamide is COc1cccc([C@H]2OCCC34C[C@@H](C[C@H]23)C(C)(C)[C@H]4NC(=O)c2ccccc2)c1O.
What is the InChIKey of N-[(5S,6S,8R,10R)-5-(2-hydroxy-3-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]benzamide?
The InChIKey is QPDKPJYZEQBIIK-YTOYZRGPSA-N. The full InChI is InChI=1S/C26H31NO4/c1-25(2)17-14-19-22(18-10-7-11-20(30-3)21(18)28)31-13-12-26(19,15-17)24(25)27-23(29)16-8-5-4-6-9-16/h4-11,17,19,22,24,28H,12-15H2,1-3H3,(H,27,29)/t17-,19-,22-,24-,26?/m1/s1.
What are the key properties of N-[(5S,6S,8R,10R)-5-(2-hydroxy-3-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]benzamide?
N-[(5S,6S,8R,10R)-5-(2-hydroxy-3-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]benzamide has a molecular weight of 421.54 g/mol, XLogP of 4.71, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S,6S,8R,10R)-5-(2-hydroxy-3-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]benzamide is sourced from PubChem (CID 132766590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).