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

C26H33NO8 — CID 71224961

IUPAC1-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
SMILESCOC(=O)C[C@@H](OC(C)C)C(=O)OC1C(OC)=C[C@]23CCCN2CCc2cc4c(cc2[C@H]13)OCO4
InChIInChI=1S/C26H33NO8/c1-15(2)34-20(12-22(28)31-4)25(29)35-24-21(30-3)13-26-7-5-8-27(26)9-6-16-10-18-19(33-14-32-18)11-17(16)23(24)26/h10-11,13,15,20,23-24H,5-9,12,14H2,1-4H3/t20-,23-,24?,26+/m1/s1
InChIKeyRRAPXVYHHQCUEK-JOZUUDIMSA-N
MW487.55 g/mol
LogP2.70
Rot. Bonds7

About 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

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 (PubChem CID 71224961) has the molecular formula C26H33NO8 and a molecular weight of 487.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID71224961
Molecular FormulaC26H33NO8
Molecular Weight487.55 g/mol
Exact Mass487.22
IUPAC Name1-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
SMILESCOC(=O)C[C@@H](OC(C)C)C(=O)OC1C(OC)=C[C@]23CCCN2CCc2cc4c(cc2[C@H]13)OCO4
InChIInChI=1S/C26H33NO8/c1-15(2)34-20(12-22(28)31-4)25(29)35-24-21(30-3)13-26-7-5-8-27(26)9-6-16-10-18-19(33-14-32-18)11-17(16)23(24)26/h10-11,13,15,20,23-24H,5-9,12,14H2,1-4H3/t20-,23-,24?,26+/m1/s1
InChIKeyRRAPXVYHHQCUEK-JOZUUDIMSA-N
XLogP2.70
TPSA92.76 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.55
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C[C@@H](OC(C)C)C(=O)OC1C(OC)=C[C@]23CCCN2CCc2cc4c(cc2[C@H]13)OCO4.
What is the InChIKey of 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?
The InChIKey is RRAPXVYHHQCUEK-JOZUUDIMSA-N. The full InChI is InChI=1S/C26H33NO8/c1-15(2)34-20(12-22(28)31-4)25(29)35-24-21(30-3)13-26-7-5-8-27(26)9-6-16-10-18-19(33-14-32-18)11-17(16)23(24)26/h10-11,13,15,20,23-24H,5-9,12,14H2,1-4H3/t20-,23-,24?,26+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 487.55 g/mol, XLogP of 2.70, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71224961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).