(8S,9R,11R)-8-[(4aR,8R,8aR)-2,2-ditert-butyl-8-tri(propan-2-yl)silyloxy-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]-3-(methoxymethoxy)-11-methyl-14-oxa-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,13(16)-pentaene-8,9-diol

C40H63NO9Si2 — CID 24786797

IUPAC(8S,9R,11R)-8-[(4aR,8R,8aR)-2,2-ditert-butyl-8-tri(propan-2-yl)silyloxy-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]-3-(methoxymethoxy)-11-methyl-14-oxa-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,13(16)-pentaene-8,9-diol
SMILESCOCOc1cccc2c1-c1noc3c1[C@](O)(C[C@@H](C)C3)[C@]2(O)C1=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
InChIInChI=1S/C40H63NO9Si2/c1-23(2)51(24(3)4,25(5)6)49-30-19-32(47-31-21-46-52(37(8,9)10,38(11,12)13)50-36(30)31)40(43)27-16-15-17-28(45-22-44-14)33(27)35-34-29(48-41-35)18-26(7)20-39(34,40)42/h15-17,19,23-26,30-31,36,42-43H,18,20-22H2,1-14H3/t26-,30+,31+,36-,39+,40+/m0/s1
InChIKeyQVZYIOUFYYALGC-JPMBKMSLSA-N
MW758.11 g/mol
LogP8.60
Rot. Bonds9

About (8S,9R,11R)-8-[(4aR,8R,8aR)-2,2-ditert-butyl-8-tri(propan-2-yl)silyloxy-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]-3-(methoxymethoxy)-11-methyl-14-oxa-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,13(16)-pentaene-8,9-diol

(8S,9R,11R)-8-[(4aR,8R,8aR)-2,2-ditert-butyl-8-tri(propan-2-yl)silyloxy-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]-3-(methoxymethoxy)-11-methyl-14-oxa-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,13(16)-pentaene-8,9-diol (PubChem CID 24786797) has the molecular formula C40H63NO9Si2 and a molecular weight of 758.11 g/mol. Its IUPAC name is (8S,9R,11R)-8-[(4aR,8R,8aR)-2,2-ditert-butyl-8-tri(propan-2-yl)silyloxy-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]-3-(methoxymethoxy)-11-methyl-14-oxa-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,13(16)-pentaene-8,9-diol.

Molecular Properties

Compound Name(8S,9R,11R)-8-[(4aR,8R,8aR)-2,2-ditert-butyl-8-tri(propan-2-yl)silyloxy-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]-3-(methoxymethoxy)-11-methyl-14-oxa-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,13(16)-pentaene-8,9-diol
PubChem CID24786797
Molecular FormulaC40H63NO9Si2
Molecular Weight758.11 g/mol
Exact Mass757.40
IUPAC Name(8S,9R,11R)-8-[(4aR,8R,8aR)-2,2-ditert-butyl-8-tri(propan-2-yl)silyloxy-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]-3-(methoxymethoxy)-11-methyl-14-oxa-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,13(16)-pentaene-8,9-diol
SMILESCOCOc1cccc2c1-c1noc3c1[C@](O)(C[C@@H](C)C3)[C@]2(O)C1=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
InChIInChI=1S/C40H63NO9Si2/c1-23(2)51(24(3)4,25(5)6)49-30-19-32(47-31-21-46-52(37(8,9)10,38(11,12)13)50-36(30)31)40(43)27-16-15-17-28(45-22-44-14)33(27)35-34-29(48-41-35)18-26(7)20-39(34,40)42/h15-17,19,23-26,30-31,36,42-43H,18,20-22H2,1-14H3/t26-,30+,31+,36-,39+,40+/m0/s1
InChIKeyQVZYIOUFYYALGC-JPMBKMSLSA-N
XLogP8.60
TPSA121.87 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.11
LogP ≤ 58.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (8S,9R,11R)-8-[(4aR,8R,8aR)-2,2-ditert-butyl-8-tri(propan-2-yl)silyloxy-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]-3-(methoxymethoxy)-11-methyl-14-oxa-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,13(16)-pentaene-8,9-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,9R,11R)-8-[(4aR,8R,8aR)-2,2-ditert-butyl-8-tri(propan-2-yl)silyloxy-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]-3-(methoxymethoxy)-11-methyl-14-oxa-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,13(16)-pentaene-8,9-diol?
The IUPAC name of (8S,9R,11R)-8-[(4aR,8R,8aR)-2,2-ditert-butyl-8-tri(propan-2-yl)silyloxy-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]-3-(methoxymethoxy)-11-methyl-14-oxa-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,13(16)-pentaene-8,9-diol (CID 24786797) is (8S,9R,11R)-8-[(4aR,8R,8aR)-2,2-ditert-butyl-8-tri(propan-2-yl)silyloxy-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]-3-(methoxymethoxy)-11-methyl-14-oxa-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,13(16)-pentaene-8,9-diol.
What is the SMILES notation for (8S,9R,11R)-8-[(4aR,8R,8aR)-2,2-ditert-butyl-8-tri(propan-2-yl)silyloxy-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]-3-(methoxymethoxy)-11-methyl-14-oxa-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,13(16)-pentaene-8,9-diol?
The canonical SMILES for (8S,9R,11R)-8-[(4aR,8R,8aR)-2,2-ditert-butyl-8-tri(propan-2-yl)silyloxy-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]-3-(methoxymethoxy)-11-methyl-14-oxa-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,13(16)-pentaene-8,9-diol is COCOc1cccc2c1-c1noc3c1[C@](O)(C[C@@H](C)C3)[C@]2(O)C1=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 (8S,9R,11R)-8-[(4aR,8R,8aR)-2,2-ditert-butyl-8-tri(propan-2-yl)silyloxy-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]-3-(methoxymethoxy)-11-methyl-14-oxa-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,13(16)-pentaene-8,9-diol?
The InChIKey is QVZYIOUFYYALGC-JPMBKMSLSA-N. The full InChI is InChI=1S/C40H63NO9Si2/c1-23(2)51(24(3)4,25(5)6)49-30-19-32(47-31-21-46-52(37(8,9)10,38(11,12)13)50-36(30)31)40(43)27-16-15-17-28(45-22-44-14)33(27)35-34-29(48-41-35)18-26(7)20-39(34,40)42/h15-17,19,23-26,30-31,36,42-43H,18,20-22H2,1-14H3/t26-,30+,31+,36-,39+,40+/m0/s1.
What are the key properties of (8S,9R,11R)-8-[(4aR,8R,8aR)-2,2-ditert-butyl-8-tri(propan-2-yl)silyloxy-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]-3-(methoxymethoxy)-11-methyl-14-oxa-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,13(16)-pentaene-8,9-diol?
(8S,9R,11R)-8-[(4aR,8R,8aR)-2,2-ditert-butyl-8-tri(propan-2-yl)silyloxy-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]-3-(methoxymethoxy)-11-methyl-14-oxa-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,13(16)-pentaene-8,9-diol has a molecular weight of 758.11 g/mol, XLogP of 8.60, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9R,11R)-8-[(4aR,8R,8aR)-2,2-ditert-butyl-8-tri(propan-2-yl)silyloxy-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]-3-(methoxymethoxy)-11-methyl-14-oxa-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,13(16)-pentaene-8,9-diol is sourced from PubChem (CID 24786797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).