N-[(5S,6S,8R,10S)-5-(4-hydroxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]butanamide

C22H31NO3 — CID 110134153

IUPACN-[(5S,6S,8R,10S)-5-(4-hydroxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]butanamide
SMILESCCCC(=O)N[C@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](c4ccc(O)cc4)OCCC31C2
InChIInChI=1S/C22H31NO3/c1-4-5-18(25)23-20-21(2,3)15-12-17-19(14-6-8-16(24)9-7-14)26-11-10-22(17,20)13-15/h6-9,15,17,19-20,24H,4-5,10-13H2,1-3H3,(H,23,25)/t15-,17-,19-,20+,22?/m1/s1
InChIKeyQMGJKBQSQJVFDN-PWGYFPBISA-N
MW357.49 g/mol
LogP4.19
Rot. Bonds4

About N-[(5S,6S,8R,10S)-5-(4-hydroxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]butanamide

N-[(5S,6S,8R,10S)-5-(4-hydroxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]butanamide (PubChem CID 110134153) has the molecular formula C22H31NO3 and a molecular weight of 357.49 g/mol. Its IUPAC name is N-[(5S,6S,8R,10S)-5-(4-hydroxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]butanamide.

Molecular Properties

Compound NameN-[(5S,6S,8R,10S)-5-(4-hydroxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]butanamide
PubChem CID110134153
Molecular FormulaC22H31NO3
Molecular Weight357.49 g/mol
Exact Mass357.23
IUPAC NameN-[(5S,6S,8R,10S)-5-(4-hydroxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]butanamide
SMILESCCCC(=O)N[C@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](c4ccc(O)cc4)OCCC31C2
InChIInChI=1S/C22H31NO3/c1-4-5-18(25)23-20-21(2,3)15-12-17-19(14-6-8-16(24)9-7-14)26-11-10-22(17,20)13-15/h6-9,15,17,19-20,24H,4-5,10-13H2,1-3H3,(H,23,25)/t15-,17-,19-,20+,22?/m1/s1
InChIKeyQMGJKBQSQJVFDN-PWGYFPBISA-N
XLogP4.19
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.49
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(5S,6S,8R,10S)-5-(4-hydroxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]butanamide?
The IUPAC name of N-[(5S,6S,8R,10S)-5-(4-hydroxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]butanamide (CID 110134153) is N-[(5S,6S,8R,10S)-5-(4-hydroxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]butanamide.
What is the SMILES notation for N-[(5S,6S,8R,10S)-5-(4-hydroxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]butanamide?
The canonical SMILES for N-[(5S,6S,8R,10S)-5-(4-hydroxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]butanamide is CCCC(=O)N[C@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](c4ccc(O)cc4)OCCC31C2.
What is the InChIKey of N-[(5S,6S,8R,10S)-5-(4-hydroxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]butanamide?
The InChIKey is QMGJKBQSQJVFDN-PWGYFPBISA-N. The full InChI is InChI=1S/C22H31NO3/c1-4-5-18(25)23-20-21(2,3)15-12-17-19(14-6-8-16(24)9-7-14)26-11-10-22(17,20)13-15/h6-9,15,17,19-20,24H,4-5,10-13H2,1-3H3,(H,23,25)/t15-,17-,19-,20+,22?/m1/s1.
What are the key properties of N-[(5S,6S,8R,10S)-5-(4-hydroxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]butanamide?
N-[(5S,6S,8R,10S)-5-(4-hydroxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]butanamide has a molecular weight of 357.49 g/mol, XLogP of 4.19, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S,6S,8R,10S)-5-(4-hydroxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]butanamide is sourced from PubChem (CID 110134153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).