(1S,2R,6R,11R)-12-[tert-butyl(dimethyl)silyl]oxy-3,5,8,10,13-pentaoxatetracyclo[7.3.1.02,7.06,11]tridecan-4-one

C14H22O7Si — CID 11404746

IUPAC(1S,2R,6R,11R)-12-[tert-butyl(dimethyl)silyl]oxy-3,5,8,10,13-pentaoxatetracyclo[7.3.1.02,7.06,11]tridecan-4-one
SMILESCC(C)(C)[Si](C)(C)OC1[C@H]2OC3OC4[C@H]2OC(=O)O[C@H]4[C@H]1O3
InChIInChI=1S/C14H22O7Si/c1-14(2,3)22(4,5)21-11-9-6-8-7(17-12(15)16-6)10(11)20-13(18-8)19-9/h6-11,13H,1-5H3/t6-,7-,8?,9-,10+,11?,13?/m1/s1
InChIKeyZGOSVQSNAHAVTO-YQPXCDFCSA-N
MW330.41 g/mol
LogP1.76
Rot. Bonds2

About (1S,2R,6R,11R)-12-[tert-butyl(dimethyl)silyl]oxy-3,5,8,10,13-pentaoxatetracyclo[7.3.1.02,7.06,11]tridecan-4-one

(1S,2R,6R,11R)-12-[tert-butyl(dimethyl)silyl]oxy-3,5,8,10,13-pentaoxatetracyclo[7.3.1.02,7.06,11]tridecan-4-one (PubChem CID 11404746) has the molecular formula C14H22O7Si and a molecular weight of 330.41 g/mol. Its IUPAC name is (1S,2R,6R,11R)-12-[tert-butyl(dimethyl)silyl]oxy-3,5,8,10,13-pentaoxatetracyclo[7.3.1.02,7.06,11]tridecan-4-one.

Molecular Properties

Compound Name(1S,2R,6R,11R)-12-[tert-butyl(dimethyl)silyl]oxy-3,5,8,10,13-pentaoxatetracyclo[7.3.1.02,7.06,11]tridecan-4-one
PubChem CID11404746
Molecular FormulaC14H22O7Si
Molecular Weight330.41 g/mol
Exact Mass330.11
IUPAC Name(1S,2R,6R,11R)-12-[tert-butyl(dimethyl)silyl]oxy-3,5,8,10,13-pentaoxatetracyclo[7.3.1.02,7.06,11]tridecan-4-one
SMILESCC(C)(C)[Si](C)(C)OC1[C@H]2OC3OC4[C@H]2OC(=O)O[C@H]4[C@H]1O3
InChIInChI=1S/C14H22O7Si/c1-14(2,3)22(4,5)21-11-9-6-8-7(17-12(15)16-6)10(11)20-13(18-8)19-9/h6-11,13H,1-5H3/t6-,7-,8?,9-,10+,11?,13?/m1/s1
InChIKeyZGOSVQSNAHAVTO-YQPXCDFCSA-N
XLogP1.76
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S,2R,6R,11R)-12-[tert-butyl(dimethyl)silyl]oxy-3,5,8,10,13-pentaoxatetracyclo[7.3.1.02,7.06,11]tridecan-4-one with MolForge

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Related Compounds

(1R,4R,5R,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[2.2.1]heptan-2-one
CID 14331785
[(1R,3S,5S,6S,7R,8R,9R)-8-[tert-butyl(dimethyl)silyl]oxy-9-methylsulfonyloxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] benzoate
CID 10994547
(3S,5S,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-4,9-dioxa-1-azatricyclo[5.3.0.03,5]decan-10-one
CID 53344031
CID 125034296
CID 125034296
2-[[(1S,6S,7R,9R)-8-[tert-butyl(dimethyl)silyl]oxy-9-[2-oxo-2-(1,4,7-trioxa-10-azacyclododec-10-yl)ethoxy]-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl]oxy]-1-(1,4,7-trioxa-10-azacyclododec-10-yl)ethanone
CID 101157149
(4S)-4-[tert-butyl(dimethyl)silyl]oxypyrrolidin-3-one
CID 68797298
(3S,4S,5R,6R)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-(dimethoxymethyl)oxan-2-one
CID 23245210
(1R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]heptan-2-one
CID 11333985
8-[tert-butyl(dimethyl)silyl]oxyheptacyclo[9.6.0.02,9.03,7.04,17.05,15.012,16]heptadec-13-ene-6,10-dione
CID 12574465
(5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-oxabicyclo[2.2.1]heptan-3-one
CID 58570828
(1R,2S,3S,4R,5R,7R,9R,11S,12S,15R)-8-[tert-butyl(dimethyl)silyl]oxyheptacyclo[9.6.0.02,9.03,7.04,17.05,15.012,16]heptadec-13-ene-6,10-dione
CID 124820228
(3R,4S,5S)-5-[(1R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]ethyl]-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]oxolan-2-one
CID 11331126

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,11R)-12-[tert-butyl(dimethyl)silyl]oxy-3,5,8,10,13-pentaoxatetracyclo[7.3.1.02,7.06,11]tridecan-4-one?
The IUPAC name of (1S,2R,6R,11R)-12-[tert-butyl(dimethyl)silyl]oxy-3,5,8,10,13-pentaoxatetracyclo[7.3.1.02,7.06,11]tridecan-4-one (CID 11404746) is (1S,2R,6R,11R)-12-[tert-butyl(dimethyl)silyl]oxy-3,5,8,10,13-pentaoxatetracyclo[7.3.1.02,7.06,11]tridecan-4-one.
What is the SMILES notation for (1S,2R,6R,11R)-12-[tert-butyl(dimethyl)silyl]oxy-3,5,8,10,13-pentaoxatetracyclo[7.3.1.02,7.06,11]tridecan-4-one?
The canonical SMILES for (1S,2R,6R,11R)-12-[tert-butyl(dimethyl)silyl]oxy-3,5,8,10,13-pentaoxatetracyclo[7.3.1.02,7.06,11]tridecan-4-one is CC(C)(C)[Si](C)(C)OC1[C@H]2OC3OC4[C@H]2OC(=O)O[C@H]4[C@H]1O3.
What is the InChIKey of (1S,2R,6R,11R)-12-[tert-butyl(dimethyl)silyl]oxy-3,5,8,10,13-pentaoxatetracyclo[7.3.1.02,7.06,11]tridecan-4-one?
The InChIKey is ZGOSVQSNAHAVTO-YQPXCDFCSA-N. The full InChI is InChI=1S/C14H22O7Si/c1-14(2,3)22(4,5)21-11-9-6-8-7(17-12(15)16-6)10(11)20-13(18-8)19-9/h6-11,13H,1-5H3/t6-,7-,8?,9-,10+,11?,13?/m1/s1.
What are the key properties of (1S,2R,6R,11R)-12-[tert-butyl(dimethyl)silyl]oxy-3,5,8,10,13-pentaoxatetracyclo[7.3.1.02,7.06,11]tridecan-4-one?
(1S,2R,6R,11R)-12-[tert-butyl(dimethyl)silyl]oxy-3,5,8,10,13-pentaoxatetracyclo[7.3.1.02,7.06,11]tridecan-4-one has a molecular weight of 330.41 g/mol, XLogP of 1.76, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,11R)-12-[tert-butyl(dimethyl)silyl]oxy-3,5,8,10,13-pentaoxatetracyclo[7.3.1.02,7.06,11]tridecan-4-one is sourced from PubChem (CID 11404746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).