(2R,3R,6Z,9R)-N,N,7-trimethyl-3-phenylmethoxy-2-(phenylmethoxymethyl)-2,3,4,5,8,9-hexahydrooxonine-9-carboxamide

C27H35NO4 — CID 102147839

IUPAC(2R,3R,6Z,9R)-N,N,7-trimethyl-3-phenylmethoxy-2-(phenylmethoxymethyl)-2,3,4,5,8,9-hexahydrooxonine-9-carboxamide
SMILESC/C1=C/CC[C@@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O[C@@H](C(=O)N(C)C)C1
InChIInChI=1S/C27H35NO4/c1-21-11-10-16-24(31-19-23-14-8-5-9-15-23)26(32-25(17-21)27(29)28(2)3)20-30-18-22-12-6-4-7-13-22/h4-9,11-15,24-26H,10,16-20H2,1-3H3/b21-11-/t24-,25-,26-/m1/s1
InChIKeyKPFLUSPHYSUDCY-BKIFEBSHSA-N
MW437.58 g/mol
LogP4.76
Rot. Bonds8

About (2R,3R,6Z,9R)-N,N,7-trimethyl-3-phenylmethoxy-2-(phenylmethoxymethyl)-2,3,4,5,8,9-hexahydrooxonine-9-carboxamide

(2R,3R,6Z,9R)-N,N,7-trimethyl-3-phenylmethoxy-2-(phenylmethoxymethyl)-2,3,4,5,8,9-hexahydrooxonine-9-carboxamide (PubChem CID 102147839) has the molecular formula C27H35NO4 and a molecular weight of 437.58 g/mol. Its IUPAC name is (2R,3R,6Z,9R)-N,N,7-trimethyl-3-phenylmethoxy-2-(phenylmethoxymethyl)-2,3,4,5,8,9-hexahydrooxonine-9-carboxamide.

Molecular Properties

Compound Name(2R,3R,6Z,9R)-N,N,7-trimethyl-3-phenylmethoxy-2-(phenylmethoxymethyl)-2,3,4,5,8,9-hexahydrooxonine-9-carboxamide
PubChem CID102147839
Molecular FormulaC27H35NO4
Molecular Weight437.58 g/mol
Exact Mass437.26
IUPAC Name(2R,3R,6Z,9R)-N,N,7-trimethyl-3-phenylmethoxy-2-(phenylmethoxymethyl)-2,3,4,5,8,9-hexahydrooxonine-9-carboxamide
SMILESC/C1=C/CC[C@@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O[C@@H](C(=O)N(C)C)C1
InChIInChI=1S/C27H35NO4/c1-21-11-10-16-24(31-19-23-14-8-5-9-15-23)26(32-25(17-21)27(29)28(2)3)20-30-18-22-12-6-4-7-13-22/h4-9,11-15,24-26H,10,16-20H2,1-3H3/b21-11-/t24-,25-,26-/m1/s1
InChIKeyKPFLUSPHYSUDCY-BKIFEBSHSA-N
XLogP4.76
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.58
LogP ≤ 54.76
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,3R,6Z,9R)-N,N,7-trimethyl-3-phenylmethoxy-2-(phenylmethoxymethyl)-2,3,4,5,8,9-hexahydrooxonine-9-carboxamide?
The IUPAC name of (2R,3R,6Z,9R)-N,N,7-trimethyl-3-phenylmethoxy-2-(phenylmethoxymethyl)-2,3,4,5,8,9-hexahydrooxonine-9-carboxamide (CID 102147839) is (2R,3R,6Z,9R)-N,N,7-trimethyl-3-phenylmethoxy-2-(phenylmethoxymethyl)-2,3,4,5,8,9-hexahydrooxonine-9-carboxamide.
What is the SMILES notation for (2R,3R,6Z,9R)-N,N,7-trimethyl-3-phenylmethoxy-2-(phenylmethoxymethyl)-2,3,4,5,8,9-hexahydrooxonine-9-carboxamide?
The canonical SMILES for (2R,3R,6Z,9R)-N,N,7-trimethyl-3-phenylmethoxy-2-(phenylmethoxymethyl)-2,3,4,5,8,9-hexahydrooxonine-9-carboxamide is C/C1=C/CC[C@@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O[C@@H](C(=O)N(C)C)C1.
What is the InChIKey of (2R,3R,6Z,9R)-N,N,7-trimethyl-3-phenylmethoxy-2-(phenylmethoxymethyl)-2,3,4,5,8,9-hexahydrooxonine-9-carboxamide?
The InChIKey is KPFLUSPHYSUDCY-BKIFEBSHSA-N. The full InChI is InChI=1S/C27H35NO4/c1-21-11-10-16-24(31-19-23-14-8-5-9-15-23)26(32-25(17-21)27(29)28(2)3)20-30-18-22-12-6-4-7-13-22/h4-9,11-15,24-26H,10,16-20H2,1-3H3/b21-11-/t24-,25-,26-/m1/s1.
What are the key properties of (2R,3R,6Z,9R)-N,N,7-trimethyl-3-phenylmethoxy-2-(phenylmethoxymethyl)-2,3,4,5,8,9-hexahydrooxonine-9-carboxamide?
(2R,3R,6Z,9R)-N,N,7-trimethyl-3-phenylmethoxy-2-(phenylmethoxymethyl)-2,3,4,5,8,9-hexahydrooxonine-9-carboxamide has a molecular weight of 437.58 g/mol, XLogP of 4.76, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,6Z,9R)-N,N,7-trimethyl-3-phenylmethoxy-2-(phenylmethoxymethyl)-2,3,4,5,8,9-hexahydrooxonine-9-carboxamide is sourced from PubChem (CID 102147839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).