1-O-[(2S,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)-2-hydroxy-2-(4-methylpent-3-enyl)butanedioate

C29H37NO8 — CID 160764109

About 1-O-[(2S,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)-2-hydroxy-2-(4-methylpent-3-enyl)butanedioate

1-O-[(2S,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)-2-hydroxy-2-(4-methylpent-3-enyl)butanedioate (PubChem CID 160764109) has the molecular formula C29H37NO8 and a molecular weight of 527.61 g/mol. Its IUPAC name is 1-O-[(2S,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)-2-hydroxy-2-(4-methylpent-3-enyl)butanedioate.

Molecular Properties

• Compound Name: 1-O-[(2S,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)-2-hydroxy-2-(4-methylpent-3-enyl)butanedioate
• PubChem CID: 160764109
• Molecular Formula: C29H37NO8
• Molecular Weight: 527.61 g/mol
• Exact Mass: 527.25
• IUPAC Name: 1-O-[(2S,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)-2-hydroxy-2-(4-methylpent-3-enyl)butanedioate
• SMILES: COC(=O)C[C@](O)(CCC=C(C)C)C(=O)OC1C(OC)=C[C@@]23CCCN2CCc2cc4c(cc2[C@H]13)OCO4
• InChI: InChI=1S/C29H37NO8/c1-18(2)7-5-10-29(33,16-24(31)35-4)27(32)38-26-23(34-3)15-28-9-6-11-30(28)12-8-19-13-21-22(37-17-36-21)14-20(19)25(26)28/h7,13-15,25-26,33H,5-6,8-12,16-17H2,1-4H3/t25-,26?,28-,29-/m1/s1
• InChIKey: RYLNKISPLNGJNS-KLGNKOOKSA-N
• XLogP: 3.39
• TPSA: 103.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.61
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-O-[(2S,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)-2-hydroxy-2-(4-methylpent-3-enyl)butanedioate?

The IUPAC name of 1-O-[(2S,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)-2-hydroxy-2-(4-methylpent-3-enyl)butanedioate (CID 160764109) is 1-O-[(2S,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)-2-hydroxy-2-(4-methylpent-3-enyl)butanedioate.

What is the SMILES notation for 1-O-[(2S,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)-2-hydroxy-2-(4-methylpent-3-enyl)butanedioate?

The canonical SMILES for 1-O-[(2S,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)-2-hydroxy-2-(4-methylpent-3-enyl)butanedioate is COC(=O)C[C@](O)(CCC=C(C)C)C(=O)OC1C(OC)=C[C@@]23CCCN2CCc2cc4c(cc2[C@H]13)OCO4.

What is the InChIKey of 1-O-[(2S,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)-2-hydroxy-2-(4-methylpent-3-enyl)butanedioate?

The InChIKey is RYLNKISPLNGJNS-KLGNKOOKSA-N. The full InChI is InChI=1S/C29H37NO8/c1-18(2)7-5-10-29(33,16-24(31)35-4)27(32)38-26-23(34-3)15-28-9-6-11-30(28)12-8-19-13-21-22(37-17-36-21)14-20(19)25(26)28/h7,13-15,25-26,33H,5-6,8-12,16-17H2,1-4H3/t25-,26?,28-,29-/m1/s1.

What are the key properties of 1-O-[(2S,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)-2-hydroxy-2-(4-methylpent-3-enyl)butanedioate?

1-O-[(2S,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)-2-hydroxy-2-(4-methylpent-3-enyl)butanedioate has a molecular weight of 527.61 g/mol, XLogP of 3.39, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[(2S,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)-2-hydroxy-2-(4-methylpent-3-enyl)butanedioate is sourced from PubChem (CID 160764109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).