[(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] 4-oxooxetane-2-carboxylate

C22H23NO7 — CID 140563491

IUPAC[(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] 4-oxooxetane-2-carboxylate
SMILESCOC1=C[C@]23CCCN2CCc2cc4c(cc2[C@@H]3[C@@H]1OC(=O)C1CC(=O)O1)OCO4
InChIInChI=1S/C22H23NO7/c1-26-17-10-22-4-2-5-23(22)6-3-12-7-14-15(28-11-27-14)8-13(12)19(22)20(17)30-21(25)16-9-18(24)29-16/h7-8,10,16,19-20H,2-6,9,11H2,1H3/t16?,19-,20-,22+/m1/s1
InChIKeyCZISQJJBKVIXNL-ALLAIDGXSA-N
MW413.43 g/mol
LogP1.66
Rot. Bonds3

About [(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] 4-oxooxetane-2-carboxylate

[(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] 4-oxooxetane-2-carboxylate (PubChem CID 140563491) has the molecular formula C22H23NO7 and a molecular weight of 413.43 g/mol. Its IUPAC name is [(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] 4-oxooxetane-2-carboxylate.

Molecular Properties

Compound Name[(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] 4-oxooxetane-2-carboxylate
PubChem CID140563491
Molecular FormulaC22H23NO7
Molecular Weight413.43 g/mol
Exact Mass413.15
IUPAC Name[(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] 4-oxooxetane-2-carboxylate
SMILESCOC1=C[C@]23CCCN2CCc2cc4c(cc2[C@@H]3[C@@H]1OC(=O)C1CC(=O)O1)OCO4
InChIInChI=1S/C22H23NO7/c1-26-17-10-22-4-2-5-23(22)6-3-12-7-14-15(28-11-27-14)8-13(12)19(22)20(17)30-21(25)16-9-18(24)29-16/h7-8,10,16,19-20H,2-6,9,11H2,1H3/t16?,19-,20-,22+/m1/s1
InChIKeyCZISQJJBKVIXNL-ALLAIDGXSA-N
XLogP1.66
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(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] 4-oxooxetane-2-carboxylate with MolForge

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Related Compounds

[(2S,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] 1,3-dimethylaziridine-2-carboxylate
CID 59091382
[(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] (2S)-2-methyl-4-oxooxetane-2-carboxylate
CID 44547096
[(2R,3R,6S)-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] (2S)-2-hydroxypropanoate
CID 172915066
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
[(2S)-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] (2S)-2,4-dihydroxy-2,4-dimethylpentanoate
CID 71163476
(2S,3R,6S)-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-ol
CID 95566366
1-O-[(2S)-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] 4-O-(2-methylpropyl) (2R)-2-hydroxybutanedioate
CID 71163479
[(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] (2S)-2-ethyl-2-hydroxypentanoate
CID 162697131
1-O-[(2S,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] 4-O-methyl (2R)-2-propan-2-yloxybutanedioate
CID 71224961
1-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] 4-O-methyl (2R)-2-hydroxy-2-propylbutanedioate
CID 24879497
1-O-[(2S,3S,6S)-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] 4-O-methyl (2R,3S)-2,3-dihydroxy-2-(3-hydroxy-3-methylbutyl)butanedioate
CID 162889265
(3R)-3,6-dihydroxy-3-[[(2S,3S,6S)-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]oxycarbonyl]-6-methylheptanoic acid
CID 163069489

Frequently Asked Questions

What is the IUPAC name of [(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] 4-oxooxetane-2-carboxylate?
The IUPAC name of [(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] 4-oxooxetane-2-carboxylate (CID 140563491) is [(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] 4-oxooxetane-2-carboxylate.
What is the SMILES notation for [(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] 4-oxooxetane-2-carboxylate?
The canonical SMILES for [(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] 4-oxooxetane-2-carboxylate is COC1=C[C@]23CCCN2CCc2cc4c(cc2[C@@H]3[C@@H]1OC(=O)C1CC(=O)O1)OCO4.
What is the InChIKey of [(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] 4-oxooxetane-2-carboxylate?
The InChIKey is CZISQJJBKVIXNL-ALLAIDGXSA-N. The full InChI is InChI=1S/C22H23NO7/c1-26-17-10-22-4-2-5-23(22)6-3-12-7-14-15(28-11-27-14)8-13(12)19(22)20(17)30-21(25)16-9-18(24)29-16/h7-8,10,16,19-20H,2-6,9,11H2,1H3/t16?,19-,20-,22+/m1/s1.
What are the key properties of [(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] 4-oxooxetane-2-carboxylate?
[(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] 4-oxooxetane-2-carboxylate has a molecular weight of 413.43 g/mol, XLogP of 1.66, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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] 4-oxooxetane-2-carboxylate is sourced from PubChem (CID 140563491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).