(1R,3R,4S,5S,6S,8S,9S,11R,12R,15R)-6-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-11-(methoxymethoxy)-9,13,16,16-tetramethyl-8-[(2-methylpropan-2-yl)oxy]-2-oxatetracyclo[10.3.1.01,3.04,9]hexadec-13-ene-5,12,15-triol

C38H72O9Si2 — CID 101024189

IUPAC(1R,3R,4S,5S,6S,8S,9S,11R,12R,15R)-6-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-11-(methoxymethoxy)-9,13,16,16-tetramethyl-8-[(2-methylpropan-2-yl)oxy]-2-oxatetracyclo[10.3.1.01,3.04,9]hexadec-13-ene-5,12,15-triol
SMILESCOCO[C@@H]1C[C@]2(C)[C@@H](OC(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@](O)(CO[Si](C)(C)C(C)(C)C)[C@@H]2[C@H]2O[C@]23[C@H](O)C=C(C)[C@@]1(O)C3(C)C
InChIInChI=1S/C38H72O9Si2/c1-24-19-25(39)38-30(46-38)29-35(13,21-28(43-23-42-14)37(24,41)34(38,11)12)26(45-31(2,3)4)20-27(47-49(17,18)33(8,9)10)36(29,40)22-44-48(15,16)32(5,6)7/h19,25-30,39-41H,20-23H2,1-18H3/t25-,26+,27+,28-,29-,30-,35-,36+,37+,38-/m1/s1
InChIKeyTXROBIIOOWPAJX-AIECQCKLSA-N
MW729.16 g/mol
LogP6.95
Rot. Bonds9

About (1R,3R,4S,5S,6S,8S,9S,11R,12R,15R)-6-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-11-(methoxymethoxy)-9,13,16,16-tetramethyl-8-[(2-methylpropan-2-yl)oxy]-2-oxatetracyclo[10.3.1.01,3.04,9]hexadec-13-ene-5,12,15-triol

(1R,3R,4S,5S,6S,8S,9S,11R,12R,15R)-6-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-11-(methoxymethoxy)-9,13,16,16-tetramethyl-8-[(2-methylpropan-2-yl)oxy]-2-oxatetracyclo[10.3.1.01,3.04,9]hexadec-13-ene-5,12,15-triol (PubChem CID 101024189) has the molecular formula C38H72O9Si2 and a molecular weight of 729.16 g/mol. Its IUPAC name is (1R,3R,4S,5S,6S,8S,9S,11R,12R,15R)-6-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-11-(methoxymethoxy)-9,13,16,16-tetramethyl-8-[(2-methylpropan-2-yl)oxy]-2-oxatetracyclo[10.3.1.01,3.04,9]hexadec-13-ene-5,12,15-triol.

Molecular Properties

Compound Name(1R,3R,4S,5S,6S,8S,9S,11R,12R,15R)-6-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-11-(methoxymethoxy)-9,13,16,16-tetramethyl-8-[(2-methylpropan-2-yl)oxy]-2-oxatetracyclo[10.3.1.01,3.04,9]hexadec-13-ene-5,12,15-triol
PubChem CID101024189
Molecular FormulaC38H72O9Si2
Molecular Weight729.16 g/mol
Exact Mass728.47
IUPAC Name(1R,3R,4S,5S,6S,8S,9S,11R,12R,15R)-6-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-11-(methoxymethoxy)-9,13,16,16-tetramethyl-8-[(2-methylpropan-2-yl)oxy]-2-oxatetracyclo[10.3.1.01,3.04,9]hexadec-13-ene-5,12,15-triol
SMILESCOCO[C@@H]1C[C@]2(C)[C@@H](OC(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@](O)(CO[Si](C)(C)C(C)(C)C)[C@@H]2[C@H]2O[C@]23[C@H](O)C=C(C)[C@@]1(O)C3(C)C
InChIInChI=1S/C38H72O9Si2/c1-24-19-25(39)38-30(46-38)29-35(13,21-28(43-23-42-14)37(24,41)34(38,11)12)26(45-31(2,3)4)20-27(47-49(17,18)33(8,9)10)36(29,40)22-44-48(15,16)32(5,6)7/h19,25-30,39-41H,20-23H2,1-18H3/t25-,26+,27+,28-,29-,30-,35-,36+,37+,38-/m1/s1
InChIKeyTXROBIIOOWPAJX-AIECQCKLSA-N
XLogP6.95
TPSA119.37 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.16
LogP ≤ 56.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1R,3R,4S,5S,6S,8S,9S,11R,12R,15R)-6-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-11-(methoxymethoxy)-9,13,16,16-tetramethyl-8-[(2-methylpropan-2-yl)oxy]-2-oxatetracyclo[10.3.1.01,3.04,9]hexadec-13-ene-5,12,15-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,4S,5S,6S,8S,9S,11R,12R,15R)-6-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-11-(methoxymethoxy)-9,13,16,16-tetramethyl-8-[(2-methylpropan-2-yl)oxy]-2-oxatetracyclo[10.3.1.01,3.04,9]hexadec-13-ene-5,12,15-triol?
The IUPAC name of (1R,3R,4S,5S,6S,8S,9S,11R,12R,15R)-6-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-11-(methoxymethoxy)-9,13,16,16-tetramethyl-8-[(2-methylpropan-2-yl)oxy]-2-oxatetracyclo[10.3.1.01,3.04,9]hexadec-13-ene-5,12,15-triol (CID 101024189) is (1R,3R,4S,5S,6S,8S,9S,11R,12R,15R)-6-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-11-(methoxymethoxy)-9,13,16,16-tetramethyl-8-[(2-methylpropan-2-yl)oxy]-2-oxatetracyclo[10.3.1.01,3.04,9]hexadec-13-ene-5,12,15-triol.
What is the SMILES notation for (1R,3R,4S,5S,6S,8S,9S,11R,12R,15R)-6-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-11-(methoxymethoxy)-9,13,16,16-tetramethyl-8-[(2-methylpropan-2-yl)oxy]-2-oxatetracyclo[10.3.1.01,3.04,9]hexadec-13-ene-5,12,15-triol?
The canonical SMILES for (1R,3R,4S,5S,6S,8S,9S,11R,12R,15R)-6-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-11-(methoxymethoxy)-9,13,16,16-tetramethyl-8-[(2-methylpropan-2-yl)oxy]-2-oxatetracyclo[10.3.1.01,3.04,9]hexadec-13-ene-5,12,15-triol is COCO[C@@H]1C[C@]2(C)[C@@H](OC(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@](O)(CO[Si](C)(C)C(C)(C)C)[C@@H]2[C@H]2O[C@]23[C@H](O)C=C(C)[C@@]1(O)C3(C)C.
What is the InChIKey of (1R,3R,4S,5S,6S,8S,9S,11R,12R,15R)-6-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-11-(methoxymethoxy)-9,13,16,16-tetramethyl-8-[(2-methylpropan-2-yl)oxy]-2-oxatetracyclo[10.3.1.01,3.04,9]hexadec-13-ene-5,12,15-triol?
The InChIKey is TXROBIIOOWPAJX-AIECQCKLSA-N. The full InChI is InChI=1S/C38H72O9Si2/c1-24-19-25(39)38-30(46-38)29-35(13,21-28(43-23-42-14)37(24,41)34(38,11)12)26(45-31(2,3)4)20-27(47-49(17,18)33(8,9)10)36(29,40)22-44-48(15,16)32(5,6)7/h19,25-30,39-41H,20-23H2,1-18H3/t25-,26+,27+,28-,29-,30-,35-,36+,37+,38-/m1/s1.
What are the key properties of (1R,3R,4S,5S,6S,8S,9S,11R,12R,15R)-6-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-11-(methoxymethoxy)-9,13,16,16-tetramethyl-8-[(2-methylpropan-2-yl)oxy]-2-oxatetracyclo[10.3.1.01,3.04,9]hexadec-13-ene-5,12,15-triol?
(1R,3R,4S,5S,6S,8S,9S,11R,12R,15R)-6-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-11-(methoxymethoxy)-9,13,16,16-tetramethyl-8-[(2-methylpropan-2-yl)oxy]-2-oxatetracyclo[10.3.1.01,3.04,9]hexadec-13-ene-5,12,15-triol has a molecular weight of 729.16 g/mol, XLogP of 6.95, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4S,5S,6S,8S,9S,11R,12R,15R)-6-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-11-(methoxymethoxy)-9,13,16,16-tetramethyl-8-[(2-methylpropan-2-yl)oxy]-2-oxatetracyclo[10.3.1.01,3.04,9]hexadec-13-ene-5,12,15-triol is sourced from PubChem (CID 101024189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).