1-[(1S,2S,7S,9S,12R)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]propan-2-one

C34H46O6Si — CID 157271692

IUPAC1-[(1S,2S,7S,9S,12R)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]propan-2-one
SMILESCC(=O)C[C@H]1CC[C@@H]2O[C@@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C3OC4(CCCCC4)O[C@H]3[C@H]2O1
InChIInChI=1S/C34H46O6Si/c1-24(35)22-25-18-19-28-30(37-25)32-31(39-34(40-32)20-12-7-13-21-34)29(38-28)23-36-41(33(2,3)4,26-14-8-5-9-15-26)27-16-10-6-11-17-27/h5-6,8-11,14-17,25,28-32H,7,12-13,18-23H2,1-4H3/t25-,28+,29+,30+,31?,32+/m1/s1
InChIKeyPLSBDHWTVDTGNR-ARHFBWQNSA-N
MW578.82 g/mol
LogP5.30
Rot. Bonds7

About 1-[(1S,2S,7S,9S,12R)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]propan-2-one

1-[(1S,2S,7S,9S,12R)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]propan-2-one (PubChem CID 157271692) has the molecular formula C34H46O6Si and a molecular weight of 578.82 g/mol. Its IUPAC name is 1-[(1S,2S,7S,9S,12R)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]propan-2-one.

Molecular Properties

Compound Name1-[(1S,2S,7S,9S,12R)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]propan-2-one
PubChem CID157271692
Molecular FormulaC34H46O6Si
Molecular Weight578.82 g/mol
Exact Mass578.31
IUPAC Name1-[(1S,2S,7S,9S,12R)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]propan-2-one
SMILESCC(=O)C[C@H]1CC[C@@H]2O[C@@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C3OC4(CCCCC4)O[C@H]3[C@H]2O1
InChIInChI=1S/C34H46O6Si/c1-24(35)22-25-18-19-28-30(37-25)32-31(39-34(40-32)20-12-7-13-21-34)29(38-28)23-36-41(33(2,3)4,26-14-8-5-9-15-26)27-16-10-6-11-17-27/h5-6,8-11,14-17,25,28-32H,7,12-13,18-23H2,1-4H3/t25-,28+,29+,30+,31?,32+/m1/s1
InChIKeyPLSBDHWTVDTGNR-ARHFBWQNSA-N
XLogP5.30
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.82
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[(1S,2S,7S,9S,12R)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]propan-2-one with MolForge

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Related Compounds

1-[(1S,2S,7S,9S)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]-3-[(2S,3R,4R)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methyl-2-propyloxolan-3-yl]propan-2-one
CID 157420666
methyl 2-[(9S)-7-(phenylmethoxymethyl)spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate
CID 167058962
(3aR,4S,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol
CID 73056658
(2R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolane-2-carboxylic acid
CID 66663469
tert-butyl-[4-(1,4-dioxaspiro[4.5]decan-3-yl)butoxy]-diphenylsilane
CID 102251326
(2S,5S)-5-[(2S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]oxolane-2-carbaldehyde
CID 11070201
(4S,4aS,8R,8aR)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,6,6-tetramethyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine-4-carboxylic acid
CID 122173438
[(4S,5R)-5-[(2R,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]oxiran-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate
CID 101230365
[(3aS,4R,6R,7R,7aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4-sulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate
CID 12000417
[(5S)-2-[(3aR,4R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1,2-oxazolidin-5-yl] acetate
CID 101046337
[(5R)-2-[(3aR,4R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1,2-oxazolidin-5-yl] acetate
CID 101046336
tert-butyl-[2-[(4S)-1,5-dioxaspiro[5.5]undecan-4-yl]-2-methylpropoxy]-diphenylsilane
CID 57041576

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,7S,9S,12R)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]propan-2-one?
The IUPAC name of 1-[(1S,2S,7S,9S,12R)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]propan-2-one (CID 157271692) is 1-[(1S,2S,7S,9S,12R)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]propan-2-one.
What is the SMILES notation for 1-[(1S,2S,7S,9S,12R)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]propan-2-one?
The canonical SMILES for 1-[(1S,2S,7S,9S,12R)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]propan-2-one is CC(=O)C[C@H]1CC[C@@H]2O[C@@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C3OC4(CCCCC4)O[C@H]3[C@H]2O1.
What is the InChIKey of 1-[(1S,2S,7S,9S,12R)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]propan-2-one?
The InChIKey is PLSBDHWTVDTGNR-ARHFBWQNSA-N. The full InChI is InChI=1S/C34H46O6Si/c1-24(35)22-25-18-19-28-30(37-25)32-31(39-34(40-32)20-12-7-13-21-34)29(38-28)23-36-41(33(2,3)4,26-14-8-5-9-15-26)27-16-10-6-11-17-27/h5-6,8-11,14-17,25,28-32H,7,12-13,18-23H2,1-4H3/t25-,28+,29+,30+,31?,32+/m1/s1.
What are the key properties of 1-[(1S,2S,7S,9S,12R)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]propan-2-one?
1-[(1S,2S,7S,9S,12R)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]propan-2-one has a molecular weight of 578.82 g/mol, XLogP of 5.30, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S,7S,9S,12R)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]propan-2-one is sourced from PubChem (CID 157271692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).