[(1S,3R,8S,10R,12S,13R)-12-[[(4aR,8aS)-4,4a,6,7,8,8a-hexahydropyrano[3,2-b]pyran-2-yl]methyl]-6,6-dimethyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-13-yl]oxy-tert-butyl-dimethylsilane

C27H46O7Si — CID 11733956

IUPAC[(1S,3R,8S,10R,12S,13R)-12-[[(4aR,8aS)-4,4a,6,7,8,8a-hexahydropyrano[3,2-b]pyran-2-yl]methyl]-6,6-dimethyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-13-yl]oxy-tert-butyl-dimethylsilane
SMILESCC1(C)OC[C@H]2O[C@H]3C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CC4=CC[C@H]5OCCC[C@@H]5O4)O[C@@H]3C[C@@H]2O1
InChIInChI=1S/C27H46O7Si/c1-26(2,3)35(6,7)34-24-15-22-21(14-23-25(32-22)16-29-27(4,5)33-23)31-20(24)13-17-10-11-18-19(30-17)9-8-12-28-18/h10,18-25H,8-9,11-16H2,1-7H3/t18-,19+,20+,21-,22+,23+,24-,25-/m1/s1
InChIKeyZDIFBEQLEZHWMP-KEZXODKSSA-N
MW510.74 g/mol
LogP5.09
Rot. Bonds4

About [(1S,3R,8S,10R,12S,13R)-12-[[(4aR,8aS)-4,4a,6,7,8,8a-hexahydropyrano[3,2-b]pyran-2-yl]methyl]-6,6-dimethyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-13-yl]oxy-tert-butyl-dimethylsilane

[(1S,3R,8S,10R,12S,13R)-12-[[(4aR,8aS)-4,4a,6,7,8,8a-hexahydropyrano[3,2-b]pyran-2-yl]methyl]-6,6-dimethyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-13-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 11733956) has the molecular formula C27H46O7Si and a molecular weight of 510.74 g/mol. Its IUPAC name is [(1S,3R,8S,10R,12S,13R)-12-[[(4aR,8aS)-4,4a,6,7,8,8a-hexahydropyrano[3,2-b]pyran-2-yl]methyl]-6,6-dimethyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-13-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(1S,3R,8S,10R,12S,13R)-12-[[(4aR,8aS)-4,4a,6,7,8,8a-hexahydropyrano[3,2-b]pyran-2-yl]methyl]-6,6-dimethyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-13-yl]oxy-tert-butyl-dimethylsilane
PubChem CID11733956
Molecular FormulaC27H46O7Si
Molecular Weight510.74 g/mol
Exact Mass510.30
IUPAC Name[(1S,3R,8S,10R,12S,13R)-12-[[(4aR,8aS)-4,4a,6,7,8,8a-hexahydropyrano[3,2-b]pyran-2-yl]methyl]-6,6-dimethyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-13-yl]oxy-tert-butyl-dimethylsilane
SMILESCC1(C)OC[C@H]2O[C@H]3C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CC4=CC[C@H]5OCCC[C@@H]5O4)O[C@@H]3C[C@@H]2O1
InChIInChI=1S/C27H46O7Si/c1-26(2,3)35(6,7)34-24-15-22-21(14-23-25(32-22)16-29-27(4,5)33-23)31-20(24)13-17-10-11-18-19(30-17)9-8-12-28-18/h10,18-25H,8-9,11-16H2,1-7H3/t18-,19+,20+,21-,22+,23+,24-,25-/m1/s1
InChIKeyZDIFBEQLEZHWMP-KEZXODKSSA-N
XLogP5.09
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.74
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1S,3R,8S,10R,12S,13R)-12-[[(4aR,8aS)-4,4a,6,7,8,8a-hexahydropyrano[3,2-b]pyran-2-yl]methyl]-6,6-dimethyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-13-yl]oxy-tert-butyl-dimethylsilane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R,8S,10R,12S,13R)-12-[[(4aR,8aS)-4,4a,6,7,8,8a-hexahydropyrano[3,2-b]pyran-2-yl]methyl]-6,6-dimethyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-13-yl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(1S,3R,8S,10R,12S,13R)-12-[[(4aR,8aS)-4,4a,6,7,8,8a-hexahydropyrano[3,2-b]pyran-2-yl]methyl]-6,6-dimethyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-13-yl]oxy-tert-butyl-dimethylsilane (CID 11733956) is [(1S,3R,8S,10R,12S,13R)-12-[[(4aR,8aS)-4,4a,6,7,8,8a-hexahydropyrano[3,2-b]pyran-2-yl]methyl]-6,6-dimethyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-13-yl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(1S,3R,8S,10R,12S,13R)-12-[[(4aR,8aS)-4,4a,6,7,8,8a-hexahydropyrano[3,2-b]pyran-2-yl]methyl]-6,6-dimethyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-13-yl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(1S,3R,8S,10R,12S,13R)-12-[[(4aR,8aS)-4,4a,6,7,8,8a-hexahydropyrano[3,2-b]pyran-2-yl]methyl]-6,6-dimethyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-13-yl]oxy-tert-butyl-dimethylsilane is CC1(C)OC[C@H]2O[C@H]3C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CC4=CC[C@H]5OCCC[C@@H]5O4)O[C@@H]3C[C@@H]2O1.
What is the InChIKey of [(1S,3R,8S,10R,12S,13R)-12-[[(4aR,8aS)-4,4a,6,7,8,8a-hexahydropyrano[3,2-b]pyran-2-yl]methyl]-6,6-dimethyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-13-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is ZDIFBEQLEZHWMP-KEZXODKSSA-N. The full InChI is InChI=1S/C27H46O7Si/c1-26(2,3)35(6,7)34-24-15-22-21(14-23-25(32-22)16-29-27(4,5)33-23)31-20(24)13-17-10-11-18-19(30-17)9-8-12-28-18/h10,18-25H,8-9,11-16H2,1-7H3/t18-,19+,20+,21-,22+,23+,24-,25-/m1/s1.
What are the key properties of [(1S,3R,8S,10R,12S,13R)-12-[[(4aR,8aS)-4,4a,6,7,8,8a-hexahydropyrano[3,2-b]pyran-2-yl]methyl]-6,6-dimethyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-13-yl]oxy-tert-butyl-dimethylsilane?
[(1S,3R,8S,10R,12S,13R)-12-[[(4aR,8aS)-4,4a,6,7,8,8a-hexahydropyrano[3,2-b]pyran-2-yl]methyl]-6,6-dimethyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-13-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 510.74 g/mol, XLogP of 5.09, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,8S,10R,12S,13R)-12-[[(4aR,8aS)-4,4a,6,7,8,8a-hexahydropyrano[3,2-b]pyran-2-yl]methyl]-6,6-dimethyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-13-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 11733956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).