(1S,2R,6S,7R,9R)-12,12-ditert-butyl-5-trimethylsilyl-3,8,11,13-tetraoxa-12-silatetracyclo[7.4.0.02,6.05,7]tridecan-4-one

C19H34O5Si2 — CID 101270023

IUPAC(1S,2R,6S,7R,9R)-12,12-ditert-butyl-5-trimethylsilyl-3,8,11,13-tetraoxa-12-silatetracyclo[7.4.0.02,6.05,7]tridecan-4-one
SMILESCC(C)(C)[Si]1(C(C)(C)C)OC[C@H]2O[C@@H]3C4[C@@H](OC(=O)C43[Si](C)(C)C)[C@@H]2O1
InChIInChI=1S/C19H34O5Si2/c1-17(2,3)26(18(4,5)6)21-10-11-13(24-26)14-12-15(22-11)19(12,16(20)23-14)25(7,8)9/h11-15H,10H2,1-9H3/t11-,12?,13-,14-,15-,19?/m1/s1
InChIKeySPVUMOSTCKGKEO-ZQESXVECSA-N
MW398.65 g/mol
LogP3.85
Rot. Bonds1

About (1S,2R,6S,7R,9R)-12,12-ditert-butyl-5-trimethylsilyl-3,8,11,13-tetraoxa-12-silatetracyclo[7.4.0.02,6.05,7]tridecan-4-one

(1S,2R,6S,7R,9R)-12,12-ditert-butyl-5-trimethylsilyl-3,8,11,13-tetraoxa-12-silatetracyclo[7.4.0.02,6.05,7]tridecan-4-one (PubChem CID 101270023) has the molecular formula C19H34O5Si2 and a molecular weight of 398.65 g/mol. Its IUPAC name is (1S,2R,6S,7R,9R)-12,12-ditert-butyl-5-trimethylsilyl-3,8,11,13-tetraoxa-12-silatetracyclo[7.4.0.02,6.05,7]tridecan-4-one.

Molecular Properties

Compound Name(1S,2R,6S,7R,9R)-12,12-ditert-butyl-5-trimethylsilyl-3,8,11,13-tetraoxa-12-silatetracyclo[7.4.0.02,6.05,7]tridecan-4-one
PubChem CID101270023
Molecular FormulaC19H34O5Si2
Molecular Weight398.65 g/mol
Exact Mass398.19
IUPAC Name(1S,2R,6S,7R,9R)-12,12-ditert-butyl-5-trimethylsilyl-3,8,11,13-tetraoxa-12-silatetracyclo[7.4.0.02,6.05,7]tridecan-4-one
SMILESCC(C)(C)[Si]1(C(C)(C)C)OC[C@H]2O[C@@H]3C4[C@@H](OC(=O)C43[Si](C)(C)C)[C@@H]2O1
InChIInChI=1S/C19H34O5Si2/c1-17(2,3)26(18(4,5)6)21-10-11-13(24-26)14-12-15(22-11)19(12,16(20)23-14)25(7,8)9/h11-15H,10H2,1-9H3/t11-,12?,13-,14-,15-,19?/m1/s1
InChIKeySPVUMOSTCKGKEO-ZQESXVECSA-N
XLogP3.85
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.65
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,2R,6S,7R,9R)-12,12-ditert-butyl-5-trimethylsilyl-3,8,11,13-tetraoxa-12-silatetracyclo[7.4.0.02,6.05,7]tridecan-4-one with MolForge

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Launch Full Analysis

Related Compounds

(1S,2R,6R,7R,9R)-12,12-ditert-butyl-3,8,11,13-tetraoxa-12-silatetracyclo[7.4.0.02,6.05,7]tridecan-4-one
CID 101242532
6-[(6R,8R,8aR)-2,2-dimethyl-8-tri(propan-2-yl)silyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-6-methoxy-2-oxabicyclo[3.1.0]hexan-3-one
CID 134974004
methyl 2-[(6R,8R,8aR)-2,2-dimethyl-8-tri(propan-2-yl)silyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-2-methoxy-3-methylcyclopropane-1-carboxylate
CID 134974030
(1R,2R,4S,5S,6R,9R)-5-[ditert-butyl(fluoro)silyl]oxy-4-(iodomethyl)-3,7-dioxatricyclo[4.3.0.02,9]nonan-8-one
CID 11305611
[(1R,2R,4R,5S,6R)-5-[ditert-butyl(fluoro)silyl]oxy-8-oxo-3,7-dioxatricyclo[4.3.0.02,9]nonan-4-yl]methyl acetate
CID 101255573
(1R,2R,4R,5S,6R)-5-[ditert-butyl(fluoro)silyl]oxy-4-[tri(propan-2-yl)silyloxymethyl]-3,7-dioxatricyclo[4.3.0.02,9]nonan-8-one
CID 101270025
ethyl (1R,3S,4S,5R,6R,7S)-9,9-ditert-butyl-6-hydroxy-2,8,10-trioxa-9-silatricyclo[5.4.0.03,5]undecane-4-carboxylate
CID 57954316
[4-[Tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-6-(4-methyl-2,5-dioxooxolan-3-yl)oxan-3-yl] acetate
CID 59917219
ethyl (1R,3S,4R,5S,6R,7S)-9,9-ditert-butyl-6-hydroxy-2,8,10-trioxa-9-silatricyclo[5.4.0.03,5]undecane-4-carboxylate
CID 86635752
ethyl (1R,3S,4R,5S,6R,7R)-9,9-ditert-butyl-6-hydroxy-2,8,10-trioxa-9-silatricyclo[5.4.0.03,5]undecane-4-carboxylate
CID 90839905
(1R,3S,4R,7S,9R)-11,11-ditert-butyl-4-methyl-2,6,10,12-tetraoxa-11-silatricyclo[7.4.0.03,7]tridecan-5-one
CID 102039126
(1R,3S,4S,7S,9R)-11,11-ditert-butyl-4-methyl-2,6,10,12-tetraoxa-11-silatricyclo[7.4.0.03,7]tridecan-5-one
CID 148329455

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,7R,9R)-12,12-ditert-butyl-5-trimethylsilyl-3,8,11,13-tetraoxa-12-silatetracyclo[7.4.0.02,6.05,7]tridecan-4-one?
The IUPAC name of (1S,2R,6S,7R,9R)-12,12-ditert-butyl-5-trimethylsilyl-3,8,11,13-tetraoxa-12-silatetracyclo[7.4.0.02,6.05,7]tridecan-4-one (CID 101270023) is (1S,2R,6S,7R,9R)-12,12-ditert-butyl-5-trimethylsilyl-3,8,11,13-tetraoxa-12-silatetracyclo[7.4.0.02,6.05,7]tridecan-4-one.
What is the SMILES notation for (1S,2R,6S,7R,9R)-12,12-ditert-butyl-5-trimethylsilyl-3,8,11,13-tetraoxa-12-silatetracyclo[7.4.0.02,6.05,7]tridecan-4-one?
The canonical SMILES for (1S,2R,6S,7R,9R)-12,12-ditert-butyl-5-trimethylsilyl-3,8,11,13-tetraoxa-12-silatetracyclo[7.4.0.02,6.05,7]tridecan-4-one is CC(C)(C)[Si]1(C(C)(C)C)OC[C@H]2O[C@@H]3C4[C@@H](OC(=O)C43[Si](C)(C)C)[C@@H]2O1.
What is the InChIKey of (1S,2R,6S,7R,9R)-12,12-ditert-butyl-5-trimethylsilyl-3,8,11,13-tetraoxa-12-silatetracyclo[7.4.0.02,6.05,7]tridecan-4-one?
The InChIKey is SPVUMOSTCKGKEO-ZQESXVECSA-N. The full InChI is InChI=1S/C19H34O5Si2/c1-17(2,3)26(18(4,5)6)21-10-11-13(24-26)14-12-15(22-11)19(12,16(20)23-14)25(7,8)9/h11-15H,10H2,1-9H3/t11-,12?,13-,14-,15-,19?/m1/s1.
What are the key properties of (1S,2R,6S,7R,9R)-12,12-ditert-butyl-5-trimethylsilyl-3,8,11,13-tetraoxa-12-silatetracyclo[7.4.0.02,6.05,7]tridecan-4-one?
(1S,2R,6S,7R,9R)-12,12-ditert-butyl-5-trimethylsilyl-3,8,11,13-tetraoxa-12-silatetracyclo[7.4.0.02,6.05,7]tridecan-4-one has a molecular weight of 398.65 g/mol, XLogP of 3.85, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,7R,9R)-12,12-ditert-butyl-5-trimethylsilyl-3,8,11,13-tetraoxa-12-silatetracyclo[7.4.0.02,6.05,7]tridecan-4-one is sourced from PubChem (CID 101270023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).