(5S,6R,7R)-5-[(4-methoxyphenyl)methoxymethoxymethyl]-2,2-dimethyl-7-prop-2-enyl-3-oxa-1-azabicyclo[4.2.0]octan-8-one

C21H29NO5 — CID 15489281

IUPAC(5S,6R,7R)-5-[(4-methoxyphenyl)methoxymethoxymethyl]-2,2-dimethyl-7-prop-2-enyl-3-oxa-1-azabicyclo[4.2.0]octan-8-one
SMILESC=CC[C@H]1C(=O)N2[C@@H]1[C@H](COCOCc1ccc(OC)cc1)COC2(C)C
InChIInChI=1S/C21H29NO5/c1-5-6-18-19-16(13-27-21(2,3)22(19)20(18)23)12-26-14-25-11-15-7-9-17(24-4)10-8-15/h5,7-10,16,18-19H,1,6,11-14H2,2-4H3/t16-,18-,19-/m1/s1
InChIKeyIIYKFFIJSXUTBS-BHIYHBOVSA-N
MW375.47 g/mol
LogP2.97
Rot. Bonds9

About (5S,6R,7R)-5-[(4-methoxyphenyl)methoxymethoxymethyl]-2,2-dimethyl-7-prop-2-enyl-3-oxa-1-azabicyclo[4.2.0]octan-8-one

(5S,6R,7R)-5-[(4-methoxyphenyl)methoxymethoxymethyl]-2,2-dimethyl-7-prop-2-enyl-3-oxa-1-azabicyclo[4.2.0]octan-8-one (PubChem CID 15489281) has the molecular formula C21H29NO5 and a molecular weight of 375.47 g/mol. Its IUPAC name is (5S,6R,7R)-5-[(4-methoxyphenyl)methoxymethoxymethyl]-2,2-dimethyl-7-prop-2-enyl-3-oxa-1-azabicyclo[4.2.0]octan-8-one.

Molecular Properties

Compound Name(5S,6R,7R)-5-[(4-methoxyphenyl)methoxymethoxymethyl]-2,2-dimethyl-7-prop-2-enyl-3-oxa-1-azabicyclo[4.2.0]octan-8-one
PubChem CID15489281
Molecular FormulaC21H29NO5
Molecular Weight375.47 g/mol
Exact Mass375.20
IUPAC Name(5S,6R,7R)-5-[(4-methoxyphenyl)methoxymethoxymethyl]-2,2-dimethyl-7-prop-2-enyl-3-oxa-1-azabicyclo[4.2.0]octan-8-one
SMILESC=CC[C@H]1C(=O)N2[C@@H]1[C@H](COCOCc1ccc(OC)cc1)COC2(C)C
InChIInChI=1S/C21H29NO5/c1-5-6-18-19-16(13-27-21(2,3)22(19)20(18)23)12-26-14-25-11-15-7-9-17(24-4)10-8-15/h5,7-10,16,18-19H,1,6,11-14H2,2-4H3/t16-,18-,19-/m1/s1
InChIKeyIIYKFFIJSXUTBS-BHIYHBOVSA-N
XLogP2.97
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S,6R,7R)-5-[(4-methoxyphenyl)methoxymethoxymethyl]-2,2-dimethyl-7-prop-2-enyl-3-oxa-1-azabicyclo[4.2.0]octan-8-one?
The IUPAC name of (5S,6R,7R)-5-[(4-methoxyphenyl)methoxymethoxymethyl]-2,2-dimethyl-7-prop-2-enyl-3-oxa-1-azabicyclo[4.2.0]octan-8-one (CID 15489281) is (5S,6R,7R)-5-[(4-methoxyphenyl)methoxymethoxymethyl]-2,2-dimethyl-7-prop-2-enyl-3-oxa-1-azabicyclo[4.2.0]octan-8-one.
What is the SMILES notation for (5S,6R,7R)-5-[(4-methoxyphenyl)methoxymethoxymethyl]-2,2-dimethyl-7-prop-2-enyl-3-oxa-1-azabicyclo[4.2.0]octan-8-one?
The canonical SMILES for (5S,6R,7R)-5-[(4-methoxyphenyl)methoxymethoxymethyl]-2,2-dimethyl-7-prop-2-enyl-3-oxa-1-azabicyclo[4.2.0]octan-8-one is C=CC[C@H]1C(=O)N2[C@@H]1[C@H](COCOCc1ccc(OC)cc1)COC2(C)C.
What is the InChIKey of (5S,6R,7R)-5-[(4-methoxyphenyl)methoxymethoxymethyl]-2,2-dimethyl-7-prop-2-enyl-3-oxa-1-azabicyclo[4.2.0]octan-8-one?
The InChIKey is IIYKFFIJSXUTBS-BHIYHBOVSA-N. The full InChI is InChI=1S/C21H29NO5/c1-5-6-18-19-16(13-27-21(2,3)22(19)20(18)23)12-26-14-25-11-15-7-9-17(24-4)10-8-15/h5,7-10,16,18-19H,1,6,11-14H2,2-4H3/t16-,18-,19-/m1/s1.
What are the key properties of (5S,6R,7R)-5-[(4-methoxyphenyl)methoxymethoxymethyl]-2,2-dimethyl-7-prop-2-enyl-3-oxa-1-azabicyclo[4.2.0]octan-8-one?
(5S,6R,7R)-5-[(4-methoxyphenyl)methoxymethoxymethyl]-2,2-dimethyl-7-prop-2-enyl-3-oxa-1-azabicyclo[4.2.0]octan-8-one has a molecular weight of 375.47 g/mol, XLogP of 2.97, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R,7R)-5-[(4-methoxyphenyl)methoxymethoxymethyl]-2,2-dimethyl-7-prop-2-enyl-3-oxa-1-azabicyclo[4.2.0]octan-8-one is sourced from PubChem (CID 15489281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).