(2R,4Z,8R,9R)-N,N,4,8-tetramethyl-8-phenylmethoxy-9-(phenylmethoxymethyl)-3,6,7,9-tetrahydro-2H-oxonine-2-carboxamide

C28H37NO4 — CID 135023732

IUPAC(2R,4Z,8R,9R)-N,N,4,8-tetramethyl-8-phenylmethoxy-9-(phenylmethoxymethyl)-3,6,7,9-tetrahydro-2H-oxonine-2-carboxamide
SMILESC/C1=C/CC[C@@](C)(OCc2ccccc2)[C@@H](COCc2ccccc2)O[C@@H](C(=O)N(C)C)C1
InChIInChI=1S/C28H37NO4/c1-22-12-11-17-28(2,32-20-24-15-9-6-10-16-24)26(33-25(18-22)27(30)29(3)4)21-31-19-23-13-7-5-8-14-23/h5-10,12-16,25-26H,11,17-21H2,1-4H3/b22-12-/t25-,26-,28-/m1/s1
InChIKeyAUFCYGRSDXFHGN-HVEPOFHMSA-N
MW451.61 g/mol
LogP5.15
Rot. Bonds8

About (2R,4Z,8R,9R)-N,N,4,8-tetramethyl-8-phenylmethoxy-9-(phenylmethoxymethyl)-3,6,7,9-tetrahydro-2H-oxonine-2-carboxamide

(2R,4Z,8R,9R)-N,N,4,8-tetramethyl-8-phenylmethoxy-9-(phenylmethoxymethyl)-3,6,7,9-tetrahydro-2H-oxonine-2-carboxamide (PubChem CID 135023732) has the molecular formula C28H37NO4 and a molecular weight of 451.61 g/mol. Its IUPAC name is (2R,4Z,8R,9R)-N,N,4,8-tetramethyl-8-phenylmethoxy-9-(phenylmethoxymethyl)-3,6,7,9-tetrahydro-2H-oxonine-2-carboxamide.

Molecular Properties

Compound Name(2R,4Z,8R,9R)-N,N,4,8-tetramethyl-8-phenylmethoxy-9-(phenylmethoxymethyl)-3,6,7,9-tetrahydro-2H-oxonine-2-carboxamide
PubChem CID135023732
Molecular FormulaC28H37NO4
Molecular Weight451.61 g/mol
Exact Mass451.27
IUPAC Name(2R,4Z,8R,9R)-N,N,4,8-tetramethyl-8-phenylmethoxy-9-(phenylmethoxymethyl)-3,6,7,9-tetrahydro-2H-oxonine-2-carboxamide
SMILESC/C1=C/CC[C@@](C)(OCc2ccccc2)[C@@H](COCc2ccccc2)O[C@@H](C(=O)N(C)C)C1
InChIInChI=1S/C28H37NO4/c1-22-12-11-17-28(2,32-20-24-15-9-6-10-16-24)26(33-25(18-22)27(30)29(3)4)21-31-19-23-13-7-5-8-14-23/h5-10,12-16,25-26H,11,17-21H2,1-4H3/b22-12-/t25-,26-,28-/m1/s1
InChIKeyAUFCYGRSDXFHGN-HVEPOFHMSA-N
XLogP5.15
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.61
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,4Z,8R,9R)-N,N,4,8-tetramethyl-8-phenylmethoxy-9-(phenylmethoxymethyl)-3,6,7,9-tetrahydro-2H-oxonine-2-carboxamide?
The IUPAC name of (2R,4Z,8R,9R)-N,N,4,8-tetramethyl-8-phenylmethoxy-9-(phenylmethoxymethyl)-3,6,7,9-tetrahydro-2H-oxonine-2-carboxamide (CID 135023732) is (2R,4Z,8R,9R)-N,N,4,8-tetramethyl-8-phenylmethoxy-9-(phenylmethoxymethyl)-3,6,7,9-tetrahydro-2H-oxonine-2-carboxamide.
What is the SMILES notation for (2R,4Z,8R,9R)-N,N,4,8-tetramethyl-8-phenylmethoxy-9-(phenylmethoxymethyl)-3,6,7,9-tetrahydro-2H-oxonine-2-carboxamide?
The canonical SMILES for (2R,4Z,8R,9R)-N,N,4,8-tetramethyl-8-phenylmethoxy-9-(phenylmethoxymethyl)-3,6,7,9-tetrahydro-2H-oxonine-2-carboxamide is C/C1=C/CC[C@@](C)(OCc2ccccc2)[C@@H](COCc2ccccc2)O[C@@H](C(=O)N(C)C)C1.
What is the InChIKey of (2R,4Z,8R,9R)-N,N,4,8-tetramethyl-8-phenylmethoxy-9-(phenylmethoxymethyl)-3,6,7,9-tetrahydro-2H-oxonine-2-carboxamide?
The InChIKey is AUFCYGRSDXFHGN-HVEPOFHMSA-N. The full InChI is InChI=1S/C28H37NO4/c1-22-12-11-17-28(2,32-20-24-15-9-6-10-16-24)26(33-25(18-22)27(30)29(3)4)21-31-19-23-13-7-5-8-14-23/h5-10,12-16,25-26H,11,17-21H2,1-4H3/b22-12-/t25-,26-,28-/m1/s1.
What are the key properties of (2R,4Z,8R,9R)-N,N,4,8-tetramethyl-8-phenylmethoxy-9-(phenylmethoxymethyl)-3,6,7,9-tetrahydro-2H-oxonine-2-carboxamide?
(2R,4Z,8R,9R)-N,N,4,8-tetramethyl-8-phenylmethoxy-9-(phenylmethoxymethyl)-3,6,7,9-tetrahydro-2H-oxonine-2-carboxamide has a molecular weight of 451.61 g/mol, XLogP of 5.15, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4Z,8R,9R)-N,N,4,8-tetramethyl-8-phenylmethoxy-9-(phenylmethoxymethyl)-3,6,7,9-tetrahydro-2H-oxonine-2-carboxamide is sourced from PubChem (CID 135023732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).