1-O-ethyl 2-O-[(2S,3S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] oxalate

C22H25NO7 — CID 90674459

IUPAC1-O-ethyl 2-O-[(2S,3S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] oxalate
SMILESCCOC(=O)C(=O)O[C@@H]1C(OC)=C[C@]23CCCN2CCc2cc4c(cc2[C@H]13)OCO4
InChIInChI=1S/C22H25NO7/c1-3-27-20(24)21(25)30-19-17(26-2)11-22-6-4-7-23(22)8-5-13-9-15-16(29-12-28-15)10-14(13)18(19)22/h9-11,18-19H,3-8,12H2,1-2H3/t18-,19-,22+/m1/s1
InChIKeyOSFXYGHZYVEVHB-KNKQGSTJSA-N
MW415.44 g/mol
LogP1.91
Rot. Bonds3

About 1-O-ethyl 2-O-[(2S,3S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] oxalate

1-O-ethyl 2-O-[(2S,3S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] oxalate (PubChem CID 90674459) has the molecular formula C22H25NO7 and a molecular weight of 415.44 g/mol. Its IUPAC name is 1-O-ethyl 2-O-[(2S,3S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] oxalate.

Molecular Properties

Compound Name1-O-ethyl 2-O-[(2S,3S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] oxalate
PubChem CID90674459
Molecular FormulaC22H25NO7
Molecular Weight415.44 g/mol
Exact Mass415.16
IUPAC Name1-O-ethyl 2-O-[(2S,3S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] oxalate
SMILESCCOC(=O)C(=O)O[C@@H]1C(OC)=C[C@]23CCCN2CCc2cc4c(cc2[C@H]13)OCO4
InChIInChI=1S/C22H25NO7/c1-3-27-20(24)21(25)30-19-17(26-2)11-22-6-4-7-23(22)8-5-13-9-15-16(29-12-28-15)10-14(13)18(19)22/h9-11,18-19H,3-8,12H2,1-2H3/t18-,19-,22+/m1/s1
InChIKeyOSFXYGHZYVEVHB-KNKQGSTJSA-N
XLogP1.91
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-O-ethyl 2-O-[(2S,3S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] oxalate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 2-O-[(2S,3S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] oxalate?
The IUPAC name of 1-O-ethyl 2-O-[(2S,3S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] oxalate (CID 90674459) is 1-O-ethyl 2-O-[(2S,3S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] oxalate.
What is the SMILES notation for 1-O-ethyl 2-O-[(2S,3S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] oxalate?
The canonical SMILES for 1-O-ethyl 2-O-[(2S,3S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] oxalate is CCOC(=O)C(=O)O[C@@H]1C(OC)=C[C@]23CCCN2CCc2cc4c(cc2[C@H]13)OCO4.
What is the InChIKey of 1-O-ethyl 2-O-[(2S,3S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] oxalate?
The InChIKey is OSFXYGHZYVEVHB-KNKQGSTJSA-N. The full InChI is InChI=1S/C22H25NO7/c1-3-27-20(24)21(25)30-19-17(26-2)11-22-6-4-7-23(22)8-5-13-9-15-16(29-12-28-15)10-14(13)18(19)22/h9-11,18-19H,3-8,12H2,1-2H3/t18-,19-,22+/m1/s1.
What are the key properties of 1-O-ethyl 2-O-[(2S,3S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] oxalate?
1-O-ethyl 2-O-[(2S,3S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] oxalate has a molecular weight of 415.44 g/mol, XLogP of 1.91, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 2-O-[(2S,3S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] oxalate is sourced from PubChem (CID 90674459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).