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-[(E)-4-morpholin-4-ylbut-2-enyl]butanedioate

C31H40N2O9 — CID 44547540

IUPAC1-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-[(E)-4-morpholin-4-ylbut-2-enyl]butanedioate
SMILESCOC(=O)C[C@](O)(C/C=C/CN1CCOCC1)C(=O)O[C@@H]1C(OC)=C[C@]23CCCN2CCc2cc4c(cc2[C@H]13)OCO4
InChIInChI=1S/C31H40N2O9/c1-37-25-18-30-7-5-10-33(30)11-6-21-16-23-24(41-20-40-23)17-22(21)27(30)28(25)42-29(35)31(36,19-26(34)38-2)8-3-4-9-32-12-14-39-15-13-32/h3-4,16-18,27-28,36H,5-15,19-20H2,1-2H3/b4-3+/t27-,28-,30+,31-/m1/s1
InChIKeyDJTMWYIQBUMKJW-RAXIFOKESA-N
MW584.67 g/mol
LogP1.92
Rot. Bonds9

About 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-[(E)-4-morpholin-4-ylbut-2-enyl]butanedioate

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-[(E)-4-morpholin-4-ylbut-2-enyl]butanedioate (PubChem CID 44547540) has the molecular formula C31H40N2O9 and a molecular weight of 584.67 g/mol. Its IUPAC name is 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-[(E)-4-morpholin-4-ylbut-2-enyl]butanedioate.

Molecular Properties

Compound Name1-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-[(E)-4-morpholin-4-ylbut-2-enyl]butanedioate
PubChem CID44547540
Molecular FormulaC31H40N2O9
Molecular Weight584.67 g/mol
Exact Mass584.27
IUPAC Name1-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-[(E)-4-morpholin-4-ylbut-2-enyl]butanedioate
SMILESCOC(=O)C[C@](O)(C/C=C/CN1CCOCC1)C(=O)O[C@@H]1C(OC)=C[C@]23CCCN2CCc2cc4c(cc2[C@H]13)OCO4
InChIInChI=1S/C31H40N2O9/c1-37-25-18-30-7-5-10-33(30)11-6-21-16-23-24(41-20-40-23)17-22(21)27(30)28(25)42-29(35)31(36,19-26(34)38-2)8-3-4-9-32-12-14-39-15-13-32/h3-4,16-18,27-28,36H,5-15,19-20H2,1-2H3/b4-3+/t27-,28-,30+,31-/m1/s1
InChIKeyDJTMWYIQBUMKJW-RAXIFOKESA-N
XLogP1.92
TPSA116.23 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.67
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 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-[(E)-4-morpholin-4-ylbut-2-enyl]butanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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-[(E)-4-morpholin-4-ylbut-2-enyl]butanedioate?
The IUPAC name of 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-[(E)-4-morpholin-4-ylbut-2-enyl]butanedioate (CID 44547540) is 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-[(E)-4-morpholin-4-ylbut-2-enyl]butanedioate.
What is the SMILES notation for 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-[(E)-4-morpholin-4-ylbut-2-enyl]butanedioate?
The canonical SMILES for 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-[(E)-4-morpholin-4-ylbut-2-enyl]butanedioate is COC(=O)C[C@](O)(C/C=C/CN1CCOCC1)C(=O)O[C@@H]1C(OC)=C[C@]23CCCN2CCc2cc4c(cc2[C@H]13)OCO4.
What is the InChIKey of 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-[(E)-4-morpholin-4-ylbut-2-enyl]butanedioate?
The InChIKey is DJTMWYIQBUMKJW-RAXIFOKESA-N. The full InChI is InChI=1S/C31H40N2O9/c1-37-25-18-30-7-5-10-33(30)11-6-21-16-23-24(41-20-40-23)17-22(21)27(30)28(25)42-29(35)31(36,19-26(34)38-2)8-3-4-9-32-12-14-39-15-13-32/h3-4,16-18,27-28,36H,5-15,19-20H2,1-2H3/b4-3+/t27-,28-,30+,31-/m1/s1.
What are the key properties of 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-[(E)-4-morpholin-4-ylbut-2-enyl]butanedioate?
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-[(E)-4-morpholin-4-ylbut-2-enyl]butanedioate has a molecular weight of 584.67 g/mol, XLogP of 1.92, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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-[(E)-4-morpholin-4-ylbut-2-enyl]butanedioate is sourced from PubChem (CID 44547540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).