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

C24H35NO5 — CID 110135043

IUPACN-[(5S,6S,8R,10R)-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide
SMILESCCC(=O)N[C@@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](c4ccc(OCCO)c(OC)c4)OCCC31C2
InChIInChI=1S/C24H35NO5/c1-5-20(27)25-22-23(2,3)16-13-17-21(30-10-8-24(17,22)14-16)15-6-7-18(29-11-9-26)19(12-15)28-4/h6-7,12,16-17,21-22,26H,5,8-11,13-14H2,1-4H3,(H,25,27)/t16-,17-,21-,22-,24?/m1/s1
InChIKeyPKKBBXDWFBHOSH-JLDDQWKFSA-N
MW417.55 g/mol
LogP3.47
Rot. Bonds7

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

N-[(5S,6S,8R,10R)-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide (PubChem CID 110135043) has the molecular formula C24H35NO5 and a molecular weight of 417.55 g/mol. Its IUPAC name is N-[(5S,6S,8R,10R)-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide.

Molecular Properties

Compound NameN-[(5S,6S,8R,10R)-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide
PubChem CID110135043
Molecular FormulaC24H35NO5
Molecular Weight417.55 g/mol
Exact Mass417.25
IUPAC NameN-[(5S,6S,8R,10R)-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide
SMILESCCC(=O)N[C@@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](c4ccc(OCCO)c(OC)c4)OCCC31C2
InChIInChI=1S/C24H35NO5/c1-5-20(27)25-22-23(2,3)16-13-17-21(30-10-8-24(17,22)14-16)15-6-7-18(29-11-9-26)19(12-15)28-4/h6-7,12,16-17,21-22,26H,5,8-11,13-14H2,1-4H3,(H,25,27)/t16-,17-,21-,22-,24?/m1/s1
InChIKeyPKKBBXDWFBHOSH-JLDDQWKFSA-N
XLogP3.47
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(5S,6S,8R,10R)-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(5S,6S,8R,10R)-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide?
The IUPAC name of N-[(5S,6S,8R,10R)-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide (CID 110135043) is N-[(5S,6S,8R,10R)-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide.
What is the SMILES notation for N-[(5S,6S,8R,10R)-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide?
The canonical SMILES for N-[(5S,6S,8R,10R)-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide is CCC(=O)N[C@@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](c4ccc(OCCO)c(OC)c4)OCCC31C2.
What is the InChIKey of N-[(5S,6S,8R,10R)-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide?
The InChIKey is PKKBBXDWFBHOSH-JLDDQWKFSA-N. The full InChI is InChI=1S/C24H35NO5/c1-5-20(27)25-22-23(2,3)16-13-17-21(30-10-8-24(17,22)14-16)15-6-7-18(29-11-9-26)19(12-15)28-4/h6-7,12,16-17,21-22,26H,5,8-11,13-14H2,1-4H3,(H,25,27)/t16-,17-,21-,22-,24?/m1/s1.
What are the key properties of N-[(5S,6S,8R,10R)-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide?
N-[(5S,6S,8R,10R)-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide has a molecular weight of 417.55 g/mol, XLogP of 3.47, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S,6S,8R,10R)-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide is sourced from PubChem (CID 110135043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).