[(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

C21H25NO6 — CID 172915066

About [(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

[(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 (PubChem CID 172915066) has the molecular formula C21H25NO6 and a molecular weight of 387.43 g/mol. Its IUPAC name is [(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.

Molecular Properties

• Compound Name: [(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
• PubChem CID: 172915066
• Molecular Formula: C21H25NO6
• Molecular Weight: 387.43 g/mol
• Exact Mass: 387.17
• IUPAC Name: [(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
• SMILES: COC1=C[C@@]23CCCN2CCc2cc4c(cc2[C@H]3[C@H]1OC(=O)[C@H](C)O)OCO4
• InChI: InChI=1S/C21H25NO6/c1-12(23)20(24)28-19-17(25-2)10-21-5-3-6-22(21)7-4-13-8-15-16(27-11-26-15)9-14(13)18(19)21/h8-10,12,18-19,23H,3-7,11H2,1-2H3/t12-,18-,19-,21+/m0/s1
• InChIKey: IJZASWUNKRSWHA-JDPKWCEZSA-N
• XLogP: 1.73
• TPSA: 77.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	387.43
LogP ≤ 5	1.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(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?

The IUPAC name of [(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) is [(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.

What is the SMILES notation for [(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?

The canonical SMILES for [(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 is COC1=C[C@@]23CCCN2CCc2cc4c(cc2[C@H]3[C@H]1OC(=O)[C@H](C)O)OCO4.

What is the InChIKey of [(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?

The InChIKey is IJZASWUNKRSWHA-JDPKWCEZSA-N. The full InChI is InChI=1S/C21H25NO6/c1-12(23)20(24)28-19-17(25-2)10-21-5-3-6-22(21)7-4-13-8-15-16(27-11-26-15)9-14(13)18(19)21/h8-10,12,18-19,23H,3-7,11H2,1-2H3/t12-,18-,19-,21+/m0/s1.

What are the key properties of [(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?

[(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 has a molecular weight of 387.43 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(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 is sourced from PubChem (CID 172915066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).