(1R,3R,4S,6R,8R,10S,12R,13S)-12-(3-hydroxypropyl)-1-methyl-4-tri(propan-2-yl)silyloxy-6-[3-tri(propan-2-yl)silyloxypropyl]-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-13-ol

C37H74O7Si2 — CID 11767617

IUPAC(1R,3R,4S,6R,8R,10S,12R,13S)-12-(3-hydroxypropyl)-1-methyl-4-tri(propan-2-yl)silyloxy-6-[3-tri(propan-2-yl)silyloxypropyl]-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-13-ol
SMILESCC(C)[Si](OCCC[C@@H]1C[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H]2O[C@]3(C)CC[C@H](O)[C@@H](CCCO)O[C@H]3C[C@H]2O1)(C(C)C)C(C)C
InChIInChI=1S/C37H74O7Si2/c1-24(2)45(25(3)4,26(5)6)40-21-15-16-30-22-34(44-46(27(7)8,28(9)10)29(11)12)36-33(41-30)23-35-37(13,43-36)19-18-31(39)32(42-35)17-14-20-38/h24-36,38-39H,14-23H2,1-13H3/t30-,31+,32-,33-,34+,35+,36-,37-/m1/s1
InChIKeyMOHXMPUOQZCMRK-IWRBPGGTSA-N
MW687.16 g/mol
LogP8.91
Rot. Bonds16

About (1R,3R,4S,6R,8R,10S,12R,13S)-12-(3-hydroxypropyl)-1-methyl-4-tri(propan-2-yl)silyloxy-6-[3-tri(propan-2-yl)silyloxypropyl]-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-13-ol

(1R,3R,4S,6R,8R,10S,12R,13S)-12-(3-hydroxypropyl)-1-methyl-4-tri(propan-2-yl)silyloxy-6-[3-tri(propan-2-yl)silyloxypropyl]-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-13-ol (PubChem CID 11767617) has the molecular formula C37H74O7Si2 and a molecular weight of 687.16 g/mol. Its IUPAC name is (1R,3R,4S,6R,8R,10S,12R,13S)-12-(3-hydroxypropyl)-1-methyl-4-tri(propan-2-yl)silyloxy-6-[3-tri(propan-2-yl)silyloxypropyl]-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-13-ol.

Molecular Properties

Compound Name(1R,3R,4S,6R,8R,10S,12R,13S)-12-(3-hydroxypropyl)-1-methyl-4-tri(propan-2-yl)silyloxy-6-[3-tri(propan-2-yl)silyloxypropyl]-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-13-ol
PubChem CID11767617
Molecular FormulaC37H74O7Si2
Molecular Weight687.16 g/mol
Exact Mass686.50
IUPAC Name(1R,3R,4S,6R,8R,10S,12R,13S)-12-(3-hydroxypropyl)-1-methyl-4-tri(propan-2-yl)silyloxy-6-[3-tri(propan-2-yl)silyloxypropyl]-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-13-ol
SMILESCC(C)[Si](OCCC[C@@H]1C[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H]2O[C@]3(C)CC[C@H](O)[C@@H](CCCO)O[C@H]3C[C@H]2O1)(C(C)C)C(C)C
InChIInChI=1S/C37H74O7Si2/c1-24(2)45(25(3)4,26(5)6)40-21-15-16-30-22-34(44-46(27(7)8,28(9)10)29(11)12)36-33(41-30)23-35-37(13,43-36)19-18-31(39)32(42-35)17-14-20-38/h24-36,38-39H,14-23H2,1-13H3/t30-,31+,32-,33-,34+,35+,36-,37-/m1/s1
InChIKeyMOHXMPUOQZCMRK-IWRBPGGTSA-N
XLogP8.91
TPSA86.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.16
LogP ≤ 58.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (1R,3R,4S,6R,8R,10S,12R,13S)-12-(3-hydroxypropyl)-1-methyl-4-tri(propan-2-yl)silyloxy-6-[3-tri(propan-2-yl)silyloxypropyl]-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-13-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,4S,6R,8R,10S,12R,13S)-12-(3-hydroxypropyl)-1-methyl-4-tri(propan-2-yl)silyloxy-6-[3-tri(propan-2-yl)silyloxypropyl]-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-13-ol?
The IUPAC name of (1R,3R,4S,6R,8R,10S,12R,13S)-12-(3-hydroxypropyl)-1-methyl-4-tri(propan-2-yl)silyloxy-6-[3-tri(propan-2-yl)silyloxypropyl]-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-13-ol (CID 11767617) is (1R,3R,4S,6R,8R,10S,12R,13S)-12-(3-hydroxypropyl)-1-methyl-4-tri(propan-2-yl)silyloxy-6-[3-tri(propan-2-yl)silyloxypropyl]-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-13-ol.
What is the SMILES notation for (1R,3R,4S,6R,8R,10S,12R,13S)-12-(3-hydroxypropyl)-1-methyl-4-tri(propan-2-yl)silyloxy-6-[3-tri(propan-2-yl)silyloxypropyl]-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-13-ol?
The canonical SMILES for (1R,3R,4S,6R,8R,10S,12R,13S)-12-(3-hydroxypropyl)-1-methyl-4-tri(propan-2-yl)silyloxy-6-[3-tri(propan-2-yl)silyloxypropyl]-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-13-ol is CC(C)[Si](OCCC[C@@H]1C[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H]2O[C@]3(C)CC[C@H](O)[C@@H](CCCO)O[C@H]3C[C@H]2O1)(C(C)C)C(C)C.
What is the InChIKey of (1R,3R,4S,6R,8R,10S,12R,13S)-12-(3-hydroxypropyl)-1-methyl-4-tri(propan-2-yl)silyloxy-6-[3-tri(propan-2-yl)silyloxypropyl]-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-13-ol?
The InChIKey is MOHXMPUOQZCMRK-IWRBPGGTSA-N. The full InChI is InChI=1S/C37H74O7Si2/c1-24(2)45(25(3)4,26(5)6)40-21-15-16-30-22-34(44-46(27(7)8,28(9)10)29(11)12)36-33(41-30)23-35-37(13,43-36)19-18-31(39)32(42-35)17-14-20-38/h24-36,38-39H,14-23H2,1-13H3/t30-,31+,32-,33-,34+,35+,36-,37-/m1/s1.
What are the key properties of (1R,3R,4S,6R,8R,10S,12R,13S)-12-(3-hydroxypropyl)-1-methyl-4-tri(propan-2-yl)silyloxy-6-[3-tri(propan-2-yl)silyloxypropyl]-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-13-ol?
(1R,3R,4S,6R,8R,10S,12R,13S)-12-(3-hydroxypropyl)-1-methyl-4-tri(propan-2-yl)silyloxy-6-[3-tri(propan-2-yl)silyloxypropyl]-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-13-ol has a molecular weight of 687.16 g/mol, XLogP of 8.91, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4S,6R,8R,10S,12R,13S)-12-(3-hydroxypropyl)-1-methyl-4-tri(propan-2-yl)silyloxy-6-[3-tri(propan-2-yl)silyloxypropyl]-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-13-ol is sourced from PubChem (CID 11767617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).