(2R,3S,6S,7E,11E,13R,14R,15S,18R)-1-[(2S,3S,4aS,5S,6S,8aR)-2,3-dimethoxy-5-(methoxymethoxy)-2,3-dimethyl-4a,5,6,7,8,8a-hexahydrobenzo[b][1,4]dioxin-6-yl]-13,15,19-tris[[tert-butyl(dimethyl)silyl]oxy]-2,6,14,18-tetramethylnonadeca-7,11-dien-3-ol

C55H110O10Si3 — CID 11320651

IUPAC(2R,3S,6S,7E,11E,13R,14R,15S,18R)-1-[(2S,3S,4aS,5S,6S,8aR)-2,3-dimethoxy-5-(methoxymethoxy)-2,3-dimethyl-4a,5,6,7,8,8a-hexahydrobenzo[b][1,4]dioxin-6-yl]-13,15,19-tris[[tert-butyl(dimethyl)silyl]oxy]-2,6,14,18-tetramethylnonadeca-7,11-dien-3-ol
SMILESCOCO[C@H]1[C@H](C[C@@H](C)[C@@H](O)CC[C@H](C)/C=C/CC/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H](CC[C@@H](C)CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CC[C@H]2O[C@](C)(OC)[C@@](C)(OC)O[C@H]12
InChIInChI=1S/C55H110O10Si3/c1-40(31-34-45(56)42(3)37-44-33-36-48-50(49(44)60-39-57-16)63-55(15,59-18)54(14,58-17)62-48)29-27-25-26-28-30-46(64-67(21,22)52(8,9)10)43(4)47(65-68(23,24)53(11,12)13)35-32-41(2)38-61-66(19,20)51(5,6)7/h27-30,40-50,56H,25-26,31-39H2,1-24H3/b29-27+,30-28+/t40-,41-,42-,43+,44+,45+,46-,47+,48-,49+,50+,54+,55+/m1/s1
InChIKeyKLHFXKMNUQAYSE-BHYSQTRXSA-N
MW1015.73 g/mol
LogP14.45
Rot. Bonds28

About (2R,3S,6S,7E,11E,13R,14R,15S,18R)-1-[(2S,3S,4aS,5S,6S,8aR)-2,3-dimethoxy-5-(methoxymethoxy)-2,3-dimethyl-4a,5,6,7,8,8a-hexahydrobenzo[b][1,4]dioxin-6-yl]-13,15,19-tris[[tert-butyl(dimethyl)silyl]oxy]-2,6,14,18-tetramethylnonadeca-7,11-dien-3-ol

(2R,3S,6S,7E,11E,13R,14R,15S,18R)-1-[(2S,3S,4aS,5S,6S,8aR)-2,3-dimethoxy-5-(methoxymethoxy)-2,3-dimethyl-4a,5,6,7,8,8a-hexahydrobenzo[b][1,4]dioxin-6-yl]-13,15,19-tris[[tert-butyl(dimethyl)silyl]oxy]-2,6,14,18-tetramethylnonadeca-7,11-dien-3-ol (PubChem CID 11320651) has the molecular formula C55H110O10Si3 and a molecular weight of 1015.73 g/mol. Its IUPAC name is (2R,3S,6S,7E,11E,13R,14R,15S,18R)-1-[(2S,3S,4aS,5S,6S,8aR)-2,3-dimethoxy-5-(methoxymethoxy)-2,3-dimethyl-4a,5,6,7,8,8a-hexahydrobenzo[b][1,4]dioxin-6-yl]-13,15,19-tris[[tert-butyl(dimethyl)silyl]oxy]-2,6,14,18-tetramethylnonadeca-7,11-dien-3-ol.

Molecular Properties

Compound Name(2R,3S,6S,7E,11E,13R,14R,15S,18R)-1-[(2S,3S,4aS,5S,6S,8aR)-2,3-dimethoxy-5-(methoxymethoxy)-2,3-dimethyl-4a,5,6,7,8,8a-hexahydrobenzo[b][1,4]dioxin-6-yl]-13,15,19-tris[[tert-butyl(dimethyl)silyl]oxy]-2,6,14,18-tetramethylnonadeca-7,11-dien-3-ol
PubChem CID11320651
Molecular FormulaC55H110O10Si3
Molecular Weight1015.73 g/mol
Exact Mass1014.74
IUPAC Name(2R,3S,6S,7E,11E,13R,14R,15S,18R)-1-[(2S,3S,4aS,5S,6S,8aR)-2,3-dimethoxy-5-(methoxymethoxy)-2,3-dimethyl-4a,5,6,7,8,8a-hexahydrobenzo[b][1,4]dioxin-6-yl]-13,15,19-tris[[tert-butyl(dimethyl)silyl]oxy]-2,6,14,18-tetramethylnonadeca-7,11-dien-3-ol
SMILESCOCO[C@H]1[C@H](C[C@@H](C)[C@@H](O)CC[C@H](C)/C=C/CC/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H](CC[C@@H](C)CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CC[C@H]2O[C@](C)(OC)[C@@](C)(OC)O[C@H]12
InChIInChI=1S/C55H110O10Si3/c1-40(31-34-45(56)42(3)37-44-33-36-48-50(49(44)60-39-57-16)63-55(15,59-18)54(14,58-17)62-48)29-27-25-26-28-30-46(64-67(21,22)52(8,9)10)43(4)47(65-68(23,24)53(11,12)13)35-32-41(2)38-61-66(19,20)51(5,6)7/h27-30,40-50,56H,25-26,31-39H2,1-24H3/b29-27+,30-28+/t40-,41-,42-,43+,44+,45+,46-,47+,48-,49+,50+,54+,55+/m1/s1
InChIKeyKLHFXKMNUQAYSE-BHYSQTRXSA-N
XLogP14.45
TPSA103.30 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds28
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001015.73
LogP ≤ 514.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2R,3S,6S,7E,11E,13R,14R,15S,18R)-1-[(2S,3S,4aS,5S,6S,8aR)-2,3-dimethoxy-5-(methoxymethoxy)-2,3-dimethyl-4a,5,6,7,8,8a-hexahydrobenzo[b][1,4]dioxin-6-yl]-13,15,19-tris[[tert-butyl(dimethyl)silyl]oxy]-2,6,14,18-tetramethylnonadeca-7,11-dien-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,6S,7E,11E,13R,14R,15S,18R)-1-[(2S,3S,4aS,5S,6S,8aR)-2,3-dimethoxy-5-(methoxymethoxy)-2,3-dimethyl-4a,5,6,7,8,8a-hexahydrobenzo[b][1,4]dioxin-6-yl]-13,15,19-tris[[tert-butyl(dimethyl)silyl]oxy]-2,6,14,18-tetramethylnonadeca-7,11-dien-3-ol?
The IUPAC name of (2R,3S,6S,7E,11E,13R,14R,15S,18R)-1-[(2S,3S,4aS,5S,6S,8aR)-2,3-dimethoxy-5-(methoxymethoxy)-2,3-dimethyl-4a,5,6,7,8,8a-hexahydrobenzo[b][1,4]dioxin-6-yl]-13,15,19-tris[[tert-butyl(dimethyl)silyl]oxy]-2,6,14,18-tetramethylnonadeca-7,11-dien-3-ol (CID 11320651) is (2R,3S,6S,7E,11E,13R,14R,15S,18R)-1-[(2S,3S,4aS,5S,6S,8aR)-2,3-dimethoxy-5-(methoxymethoxy)-2,3-dimethyl-4a,5,6,7,8,8a-hexahydrobenzo[b][1,4]dioxin-6-yl]-13,15,19-tris[[tert-butyl(dimethyl)silyl]oxy]-2,6,14,18-tetramethylnonadeca-7,11-dien-3-ol.
What is the SMILES notation for (2R,3S,6S,7E,11E,13R,14R,15S,18R)-1-[(2S,3S,4aS,5S,6S,8aR)-2,3-dimethoxy-5-(methoxymethoxy)-2,3-dimethyl-4a,5,6,7,8,8a-hexahydrobenzo[b][1,4]dioxin-6-yl]-13,15,19-tris[[tert-butyl(dimethyl)silyl]oxy]-2,6,14,18-tetramethylnonadeca-7,11-dien-3-ol?
The canonical SMILES for (2R,3S,6S,7E,11E,13R,14R,15S,18R)-1-[(2S,3S,4aS,5S,6S,8aR)-2,3-dimethoxy-5-(methoxymethoxy)-2,3-dimethyl-4a,5,6,7,8,8a-hexahydrobenzo[b][1,4]dioxin-6-yl]-13,15,19-tris[[tert-butyl(dimethyl)silyl]oxy]-2,6,14,18-tetramethylnonadeca-7,11-dien-3-ol is COCO[C@H]1[C@H](C[C@@H](C)[C@@H](O)CC[C@H](C)/C=C/CC/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H](CC[C@@H](C)CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CC[C@H]2O[C@](C)(OC)[C@@](C)(OC)O[C@H]12.
What is the InChIKey of (2R,3S,6S,7E,11E,13R,14R,15S,18R)-1-[(2S,3S,4aS,5S,6S,8aR)-2,3-dimethoxy-5-(methoxymethoxy)-2,3-dimethyl-4a,5,6,7,8,8a-hexahydrobenzo[b][1,4]dioxin-6-yl]-13,15,19-tris[[tert-butyl(dimethyl)silyl]oxy]-2,6,14,18-tetramethylnonadeca-7,11-dien-3-ol?
The InChIKey is KLHFXKMNUQAYSE-BHYSQTRXSA-N. The full InChI is InChI=1S/C55H110O10Si3/c1-40(31-34-45(56)42(3)37-44-33-36-48-50(49(44)60-39-57-16)63-55(15,59-18)54(14,58-17)62-48)29-27-25-26-28-30-46(64-67(21,22)52(8,9)10)43(4)47(65-68(23,24)53(11,12)13)35-32-41(2)38-61-66(19,20)51(5,6)7/h27-30,40-50,56H,25-26,31-39H2,1-24H3/b29-27+,30-28+/t40-,41-,42-,43+,44+,45+,46-,47+,48-,49+,50+,54+,55+/m1/s1.
What are the key properties of (2R,3S,6S,7E,11E,13R,14R,15S,18R)-1-[(2S,3S,4aS,5S,6S,8aR)-2,3-dimethoxy-5-(methoxymethoxy)-2,3-dimethyl-4a,5,6,7,8,8a-hexahydrobenzo[b][1,4]dioxin-6-yl]-13,15,19-tris[[tert-butyl(dimethyl)silyl]oxy]-2,6,14,18-tetramethylnonadeca-7,11-dien-3-ol?
(2R,3S,6S,7E,11E,13R,14R,15S,18R)-1-[(2S,3S,4aS,5S,6S,8aR)-2,3-dimethoxy-5-(methoxymethoxy)-2,3-dimethyl-4a,5,6,7,8,8a-hexahydrobenzo[b][1,4]dioxin-6-yl]-13,15,19-tris[[tert-butyl(dimethyl)silyl]oxy]-2,6,14,18-tetramethylnonadeca-7,11-dien-3-ol has a molecular weight of 1015.73 g/mol, XLogP of 14.45, 28 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,6S,7E,11E,13R,14R,15S,18R)-1-[(2S,3S,4aS,5S,6S,8aR)-2,3-dimethoxy-5-(methoxymethoxy)-2,3-dimethyl-4a,5,6,7,8,8a-hexahydrobenzo[b][1,4]dioxin-6-yl]-13,15,19-tris[[tert-butyl(dimethyl)silyl]oxy]-2,6,14,18-tetramethylnonadeca-7,11-dien-3-ol is sourced from PubChem (CID 11320651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).