[(4aR,8R,8aR)-2,2-ditert-butyl-6-[(1R,5R,17R)-10-(methoxymethoxy)-17-methyl-2,4,14-trioxa-13-azapentacyclo[10.6.1.01,5.06,11.015,19]nonadeca-6(11),7,9,12,15(19)-pentaen-5-yl]-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]oxy-tri(propan-2-yl)silane

C41H63NO9Si2 — CID 24786798

About [(4aR,8R,8aR)-2,2-ditert-butyl-6-[(1R,5R,17R)-10-(methoxymethoxy)-17-methyl-2,4,14-trioxa-13-azapentacyclo[10.6.1.01,5.06,11.015,19]nonadeca-6(11),7,9,12,15(19)-pentaen-5-yl]-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]oxy-tri(propan-2-yl)silane

[(4aR,8R,8aR)-2,2-ditert-butyl-6-[(1R,5R,17R)-10-(methoxymethoxy)-17-methyl-2,4,14-trioxa-13-azapentacyclo[10.6.1.01,5.06,11.015,19]nonadeca-6(11),7,9,12,15(19)-pentaen-5-yl]-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]oxy-tri(propan-2-yl)silane (PubChem CID 24786798) has the molecular formula C41H63NO9Si2 and a molecular weight of 770.12 g/mol. Its IUPAC name is [(4aR,8R,8aR)-2,2-ditert-butyl-6-[(1R,5R,17R)-10-(methoxymethoxy)-17-methyl-2,4,14-trioxa-13-azapentacyclo[10.6.1.01,5.06,11.015,19]nonadeca-6(11),7,9,12,15(19)-pentaen-5-yl]-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]oxy-tri(propan-2-yl)silane.

Molecular Properties

• Compound Name: [(4aR,8R,8aR)-2,2-ditert-butyl-6-[(1R,5R,17R)-10-(methoxymethoxy)-17-methyl-2,4,14-trioxa-13-azapentacyclo[10.6.1.01,5.06,11.015,19]nonadeca-6(11),7,9,12,15(19)-pentaen-5-yl]-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]oxy-tri(propan-2-yl)silane
• PubChem CID: 24786798
• Molecular Formula: C41H63NO9Si2
• Molecular Weight: 770.12 g/mol
• Exact Mass: 769.40
• IUPAC Name: [(4aR,8R,8aR)-2,2-ditert-butyl-6-[(1R,5R,17R)-10-(methoxymethoxy)-17-methyl-2,4,14-trioxa-13-azapentacyclo[10.6.1.01,5.06,11.015,19]nonadeca-6(11),7,9,12,15(19)-pentaen-5-yl]-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]oxy-tri(propan-2-yl)silane
• SMILES: COCOc1cccc2c1-c1noc3c1[C@@]1(C[C@@H](C)C3)OCO[C@@]21C1=C[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H]2O[Si](C(C)(C)C)(C(C)(C)C)OC[C@H]2O1
• InChI: InChI=1S/C41H63NO9Si2/c1-24(2)52(25(3)4,26(5)6)50-31-19-33(48-32-21-47-53(38(8,9)10,39(11,12)13)51-37(31)32)41-28-16-15-17-29(44-22-43-14)34(28)36-35-30(49-42-36)18-27(7)20-40(35,41)45-23-46-41/h15-17,19,24-27,31-32,37H,18,20-23H2,1-14H3/t27-,31+,32+,37-,40+,41+/m0/s1
• InChIKey: VCXCKNKOBNYBBU-LJKAPAJXSA-N
• XLogP: 9.62
• TPSA: 99.87 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.12
LogP ≤ 5	9.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4aR,8R,8aR)-2,2-ditert-butyl-6-[(1R,5R,17R)-10-(methoxymethoxy)-17-methyl-2,4,14-trioxa-13-azapentacyclo[10.6.1.01,5.06,11.015,19]nonadeca-6(11),7,9,12,15(19)-pentaen-5-yl]-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]oxy-tri(propan-2-yl)silane?

The IUPAC name of [(4aR,8R,8aR)-2,2-ditert-butyl-6-[(1R,5R,17R)-10-(methoxymethoxy)-17-methyl-2,4,14-trioxa-13-azapentacyclo[10.6.1.01,5.06,11.015,19]nonadeca-6(11),7,9,12,15(19)-pentaen-5-yl]-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]oxy-tri(propan-2-yl)silane (CID 24786798) is [(4aR,8R,8aR)-2,2-ditert-butyl-6-[(1R,5R,17R)-10-(methoxymethoxy)-17-methyl-2,4,14-trioxa-13-azapentacyclo[10.6.1.01,5.06,11.015,19]nonadeca-6(11),7,9,12,15(19)-pentaen-5-yl]-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]oxy-tri(propan-2-yl)silane.

What is the SMILES notation for [(4aR,8R,8aR)-2,2-ditert-butyl-6-[(1R,5R,17R)-10-(methoxymethoxy)-17-methyl-2,4,14-trioxa-13-azapentacyclo[10.6.1.01,5.06,11.015,19]nonadeca-6(11),7,9,12,15(19)-pentaen-5-yl]-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]oxy-tri(propan-2-yl)silane?

The canonical SMILES for [(4aR,8R,8aR)-2,2-ditert-butyl-6-[(1R,5R,17R)-10-(methoxymethoxy)-17-methyl-2,4,14-trioxa-13-azapentacyclo[10.6.1.01,5.06,11.015,19]nonadeca-6(11),7,9,12,15(19)-pentaen-5-yl]-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]oxy-tri(propan-2-yl)silane is COCOc1cccc2c1-c1noc3c1[C@@]1(C[C@@H](C)C3)OCO[C@@]21C1=C[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H]2O[Si](C(C)(C)C)(C(C)(C)C)OC[C@H]2O1.

What is the InChIKey of [(4aR,8R,8aR)-2,2-ditert-butyl-6-[(1R,5R,17R)-10-(methoxymethoxy)-17-methyl-2,4,14-trioxa-13-azapentacyclo[10.6.1.01,5.06,11.015,19]nonadeca-6(11),7,9,12,15(19)-pentaen-5-yl]-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]oxy-tri(propan-2-yl)silane?

The InChIKey is VCXCKNKOBNYBBU-LJKAPAJXSA-N. The full InChI is InChI=1S/C41H63NO9Si2/c1-24(2)52(25(3)4,26(5)6)50-31-19-33(48-32-21-47-53(38(8,9)10,39(11,12)13)51-37(31)32)41-28-16-15-17-29(44-22-43-14)34(28)36-35-30(49-42-36)18-27(7)20-40(35,41)45-23-46-41/h15-17,19,24-27,31-32,37H,18,20-23H2,1-14H3/t27-,31+,32+,37-,40+,41+/m0/s1.

What are the key properties of [(4aR,8R,8aR)-2,2-ditert-butyl-6-[(1R,5R,17R)-10-(methoxymethoxy)-17-methyl-2,4,14-trioxa-13-azapentacyclo[10.6.1.01,5.06,11.015,19]nonadeca-6(11),7,9,12,15(19)-pentaen-5-yl]-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]oxy-tri(propan-2-yl)silane?

[(4aR,8R,8aR)-2,2-ditert-butyl-6-[(1R,5R,17R)-10-(methoxymethoxy)-17-methyl-2,4,14-trioxa-13-azapentacyclo[10.6.1.01,5.06,11.015,19]nonadeca-6(11),7,9,12,15(19)-pentaen-5-yl]-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]oxy-tri(propan-2-yl)silane has a molecular weight of 770.12 g/mol, XLogP of 9.62, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(4aR,8R,8aR)-2,2-ditert-butyl-6-[(1R,5R,17R)-10-(methoxymethoxy)-17-methyl-2,4,14-trioxa-13-azapentacyclo[10.6.1.01,5.06,11.015,19]nonadeca-6(11),7,9,12,15(19)-pentaen-5-yl]-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]oxy-tri(propan-2-yl)silane is sourced from PubChem (CID 24786798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).