N-[(2R,5S)-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)-2-[(E)-prop-1-enyl]oxan-3-yl]acetamide

C25H31NO5 — CID 138982647

IUPACN-[(2R,5S)-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)-2-[(E)-prop-1-enyl]oxan-3-yl]acetamide
SMILESC/C=C/[C@H]1OC(COCc2ccccc2)[C@@H](O)C(OCc2ccccc2)C1NC(C)=O
InChIInChI=1S/C25H31NO5/c1-3-10-21-23(26-18(2)27)25(30-16-20-13-8-5-9-14-20)24(28)22(31-21)17-29-15-19-11-6-4-7-12-19/h3-14,21-25,28H,15-17H2,1-2H3,(H,26,27)/b10-3+/t21-,22?,23?,24-,25?/m1/s1
InChIKeyGLMZDXLDZQCSHR-NMTADQRRSA-N
MW425.53 g/mol
LogP3.00
Rot. Bonds9

About N-[(2R,5S)-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)-2-[(E)-prop-1-enyl]oxan-3-yl]acetamide

N-[(2R,5S)-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)-2-[(E)-prop-1-enyl]oxan-3-yl]acetamide (PubChem CID 138982647) has the molecular formula C25H31NO5 and a molecular weight of 425.53 g/mol. Its IUPAC name is N-[(2R,5S)-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)-2-[(E)-prop-1-enyl]oxan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(2R,5S)-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)-2-[(E)-prop-1-enyl]oxan-3-yl]acetamide
PubChem CID138982647
Molecular FormulaC25H31NO5
Molecular Weight425.53 g/mol
Exact Mass425.22
IUPAC NameN-[(2R,5S)-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)-2-[(E)-prop-1-enyl]oxan-3-yl]acetamide
SMILESC/C=C/[C@H]1OC(COCc2ccccc2)[C@@H](O)C(OCc2ccccc2)C1NC(C)=O
InChIInChI=1S/C25H31NO5/c1-3-10-21-23(26-18(2)27)25(30-16-20-13-8-5-9-14-20)24(28)22(31-21)17-29-15-19-11-6-4-7-12-19/h3-14,21-25,28H,15-17H2,1-2H3,(H,26,27)/b10-3+/t21-,22?,23?,24-,25?/m1/s1
InChIKeyGLMZDXLDZQCSHR-NMTADQRRSA-N
XLogP3.00
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 N-[(2R,5S)-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)-2-[(E)-prop-1-enyl]oxan-3-yl]acetamide?
The IUPAC name of N-[(2R,5S)-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)-2-[(E)-prop-1-enyl]oxan-3-yl]acetamide (CID 138982647) is N-[(2R,5S)-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)-2-[(E)-prop-1-enyl]oxan-3-yl]acetamide.
What is the SMILES notation for N-[(2R,5S)-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)-2-[(E)-prop-1-enyl]oxan-3-yl]acetamide?
The canonical SMILES for N-[(2R,5S)-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)-2-[(E)-prop-1-enyl]oxan-3-yl]acetamide is C/C=C/[C@H]1OC(COCc2ccccc2)[C@@H](O)C(OCc2ccccc2)C1NC(C)=O.
What is the InChIKey of N-[(2R,5S)-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)-2-[(E)-prop-1-enyl]oxan-3-yl]acetamide?
The InChIKey is GLMZDXLDZQCSHR-NMTADQRRSA-N. The full InChI is InChI=1S/C25H31NO5/c1-3-10-21-23(26-18(2)27)25(30-16-20-13-8-5-9-14-20)24(28)22(31-21)17-29-15-19-11-6-4-7-12-19/h3-14,21-25,28H,15-17H2,1-2H3,(H,26,27)/b10-3+/t21-,22?,23?,24-,25?/m1/s1.
What are the key properties of N-[(2R,5S)-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)-2-[(E)-prop-1-enyl]oxan-3-yl]acetamide?
N-[(2R,5S)-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)-2-[(E)-prop-1-enyl]oxan-3-yl]acetamide has a molecular weight of 425.53 g/mol, XLogP of 3.00, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,5S)-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)-2-[(E)-prop-1-enyl]oxan-3-yl]acetamide is sourced from PubChem (CID 138982647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).