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

C24H35NO4 — CID 110134902

IUPACN-[(5S,6S,8R,10R)-5-(4-hydroxy-3-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-methylbutanamide
SMILESCOc1cc([C@H]2OCCC34C[C@@H](C[C@H]23)C(C)(C)[C@H]4NC(=O)CC(C)C)ccc1O
InChIInChI=1S/C24H35NO4/c1-14(2)10-20(27)25-22-23(3,4)16-12-17-21(29-9-8-24(17,22)13-16)15-6-7-18(26)19(11-15)28-5/h6-7,11,14,16-17,21-22,26H,8-10,12-13H2,1-5H3,(H,25,27)/t16-,17-,21-,22-,24?/m1/s1
InChIKeyAADADWDPHYCZBZ-JLDDQWKFSA-N
MW401.55 g/mol
LogP4.45
Rot. Bonds5

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

N-[(5S,6S,8R,10R)-5-(4-hydroxy-3-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-methylbutanamide (PubChem CID 110134902) has the molecular formula C24H35NO4 and a molecular weight of 401.55 g/mol. Its IUPAC name is N-[(5S,6S,8R,10R)-5-(4-hydroxy-3-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[(5S,6S,8R,10R)-5-(4-hydroxy-3-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-methylbutanamide
PubChem CID110134902
Molecular FormulaC24H35NO4
Molecular Weight401.55 g/mol
Exact Mass401.26
IUPAC NameN-[(5S,6S,8R,10R)-5-(4-hydroxy-3-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-methylbutanamide
SMILESCOc1cc([C@H]2OCCC34C[C@@H](C[C@H]23)C(C)(C)[C@H]4NC(=O)CC(C)C)ccc1O
InChIInChI=1S/C24H35NO4/c1-14(2)10-20(27)25-22-23(3,4)16-12-17-21(29-9-8-24(17,22)13-16)15-6-7-18(26)19(11-15)28-5/h6-7,11,14,16-17,21-22,26H,8-10,12-13H2,1-5H3,(H,25,27)/t16-,17-,21-,22-,24?/m1/s1
InChIKeyAADADWDPHYCZBZ-JLDDQWKFSA-N
XLogP4.45
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.55
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(5S,6S,8R,10R)-5-(4-hydroxy-3-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-methylbutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(5S,6S,8R,10R)-5-(4-hydroxy-3-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-methylbutanamide?
The IUPAC name of N-[(5S,6S,8R,10R)-5-(4-hydroxy-3-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-methylbutanamide (CID 110134902) is N-[(5S,6S,8R,10R)-5-(4-hydroxy-3-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-methylbutanamide.
What is the SMILES notation for N-[(5S,6S,8R,10R)-5-(4-hydroxy-3-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-methylbutanamide?
The canonical SMILES for N-[(5S,6S,8R,10R)-5-(4-hydroxy-3-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-methylbutanamide is COc1cc([C@H]2OCCC34C[C@@H](C[C@H]23)C(C)(C)[C@H]4NC(=O)CC(C)C)ccc1O.
What is the InChIKey of N-[(5S,6S,8R,10R)-5-(4-hydroxy-3-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-methylbutanamide?
The InChIKey is AADADWDPHYCZBZ-JLDDQWKFSA-N. The full InChI is InChI=1S/C24H35NO4/c1-14(2)10-20(27)25-22-23(3,4)16-12-17-21(29-9-8-24(17,22)13-16)15-6-7-18(26)19(11-15)28-5/h6-7,11,14,16-17,21-22,26H,8-10,12-13H2,1-5H3,(H,25,27)/t16-,17-,21-,22-,24?/m1/s1.
What are the key properties of N-[(5S,6S,8R,10R)-5-(4-hydroxy-3-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-methylbutanamide?
N-[(5S,6S,8R,10R)-5-(4-hydroxy-3-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-methylbutanamide has a molecular weight of 401.55 g/mol, XLogP of 4.45, 5 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-(4-hydroxy-3-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-methylbutanamide is sourced from PubChem (CID 110134902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).