(1R,4R,10R,11R,12S)-11-butyl-4-methyl-8,8-di(propan-2-yl)-3,7,9,13-tetraoxa-8-silatricyclo[10.2.2.01,10]hexadec-15-ene-2,14-dione

C22H36O6Si — CID 10410116

IUPAC(1R,4R,10R,11R,12S)-11-butyl-4-methyl-8,8-di(propan-2-yl)-3,7,9,13-tetraoxa-8-silatricyclo[10.2.2.01,10]hexadec-15-ene-2,14-dione
SMILESCCCC[C@@H]1[C@@H]2C=C[C@@]3(C(=O)O[C@H](C)CCO[Si](C(C)C)(C(C)C)O[C@H]13)C(=O)O2
InChIInChI=1S/C22H36O6Si/c1-7-8-9-17-18-10-12-22(21(24)27-18)19(17)28-29(14(2)3,15(4)5)25-13-11-16(6)26-20(22)23/h10,12,14-19H,7-9,11,13H2,1-6H3/t16-,17-,18+,19-,22-/m1/s1
InChIKeyMRRUAXDQOQRFNC-NFSXTHTRSA-N
MW424.61 g/mol
LogP4.27
Rot. Bonds5

About (1R,4R,10R,11R,12S)-11-butyl-4-methyl-8,8-di(propan-2-yl)-3,7,9,13-tetraoxa-8-silatricyclo[10.2.2.01,10]hexadec-15-ene-2,14-dione

(1R,4R,10R,11R,12S)-11-butyl-4-methyl-8,8-di(propan-2-yl)-3,7,9,13-tetraoxa-8-silatricyclo[10.2.2.01,10]hexadec-15-ene-2,14-dione (PubChem CID 10410116) has the molecular formula C22H36O6Si and a molecular weight of 424.61 g/mol. Its IUPAC name is (1R,4R,10R,11R,12S)-11-butyl-4-methyl-8,8-di(propan-2-yl)-3,7,9,13-tetraoxa-8-silatricyclo[10.2.2.01,10]hexadec-15-ene-2,14-dione.

Molecular Properties

Compound Name(1R,4R,10R,11R,12S)-11-butyl-4-methyl-8,8-di(propan-2-yl)-3,7,9,13-tetraoxa-8-silatricyclo[10.2.2.01,10]hexadec-15-ene-2,14-dione
PubChem CID10410116
Molecular FormulaC22H36O6Si
Molecular Weight424.61 g/mol
Exact Mass424.23
IUPAC Name(1R,4R,10R,11R,12S)-11-butyl-4-methyl-8,8-di(propan-2-yl)-3,7,9,13-tetraoxa-8-silatricyclo[10.2.2.01,10]hexadec-15-ene-2,14-dione
SMILESCCCC[C@@H]1[C@@H]2C=C[C@@]3(C(=O)O[C@H](C)CCO[Si](C(C)C)(C(C)C)O[C@H]13)C(=O)O2
InChIInChI=1S/C22H36O6Si/c1-7-8-9-17-18-10-12-22(21(24)27-18)19(17)28-29(14(2)3,15(4)5)25-13-11-16(6)26-20(22)23/h10,12,14-19H,7-9,11,13H2,1-6H3/t16-,17-,18+,19-,22-/m1/s1
InChIKeyMRRUAXDQOQRFNC-NFSXTHTRSA-N
XLogP4.27
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.61
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,4R,10R,11R,12S)-11-butyl-4-methyl-8,8-di(propan-2-yl)-3,7,9,13-tetraoxa-8-silatricyclo[10.2.2.01,10]hexadec-15-ene-2,14-dione with MolForge

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Launch Full Analysis

Related Compounds

Methyl 8-[tert-butyl(dimethyl)silyl]oxy-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate
CID 85353981
ethyl (2S)-2-[(4S,6R)-6-[(E,5R)-5-[tert-butyl(dimethyl)silyl]oxydec-2-en-2-yl]-2,2,5,5-tetramethyl-1,3-dioxan-4-yl]propanoate
CID 10577701
(6S,7R,8S,9R,10R,11E,14R)-6,8-bis[[tert-butyl(dimethyl)silyl]oxy]-14-ethenyl-10-methoxy-7,9,12-trimethyl-1-oxacyclotetradec-11-ene-2,4-dione
CID 11490144
[(1S,4R,4aS,8aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-oxo-4,4a,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate
CID 14759342
(1R,3S,5R,7R,18S)-7-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-18-methyl-13-[(E)-4-methylpent-1-enyl]-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-one
CID 134841388
ethyl (4aR,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-2,2-dimethyl-4-oxo-3,5,8,8a-tetrahydrochromene-4a-carboxylate
CID 134889283
(4aS,8aS)-4a-acetyl-7-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-2,2-dimethyl-3,5,8,8a-tetrahydrochromen-4-one
CID 134889300
(1R,3S,5S,7R,9S,13R,15S,18S)-3-methoxy-18-methyl-13-[(E)-4-methylpent-1-enyl]-7-tri(propan-2-yl)silyloxy-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-one
CID 134918823
[(1R,4S,4aR,8aR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-oxo-4,4a,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate
CID 135010054
[(2S)-1-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]-5-[(2S,4Z,6R)-6-[(E)-3,3-dimethyl-5-triethylsilylpent-1-en-4-ynyl]-4-(trimethylsilylmethylidene)oxan-2-yl]-3,3-dimethyl-4-oxopentan-2-yl] acetate
CID 155929749
methyl (2S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-10-oxo-9-oxatricyclo[6.2.2.02,7]dodeca-3,11-diene-1-carboxylate
CID 162415230
methyl (2R,6S,7R)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-10-oxo-9-oxatricyclo[6.2.2.02,7]dodeca-3,11-diene-1-carboxylate
CID 162415231

Frequently Asked Questions

What is the IUPAC name of (1R,4R,10R,11R,12S)-11-butyl-4-methyl-8,8-di(propan-2-yl)-3,7,9,13-tetraoxa-8-silatricyclo[10.2.2.01,10]hexadec-15-ene-2,14-dione?
The IUPAC name of (1R,4R,10R,11R,12S)-11-butyl-4-methyl-8,8-di(propan-2-yl)-3,7,9,13-tetraoxa-8-silatricyclo[10.2.2.01,10]hexadec-15-ene-2,14-dione (CID 10410116) is (1R,4R,10R,11R,12S)-11-butyl-4-methyl-8,8-di(propan-2-yl)-3,7,9,13-tetraoxa-8-silatricyclo[10.2.2.01,10]hexadec-15-ene-2,14-dione.
What is the SMILES notation for (1R,4R,10R,11R,12S)-11-butyl-4-methyl-8,8-di(propan-2-yl)-3,7,9,13-tetraoxa-8-silatricyclo[10.2.2.01,10]hexadec-15-ene-2,14-dione?
The canonical SMILES for (1R,4R,10R,11R,12S)-11-butyl-4-methyl-8,8-di(propan-2-yl)-3,7,9,13-tetraoxa-8-silatricyclo[10.2.2.01,10]hexadec-15-ene-2,14-dione is CCCC[C@@H]1[C@@H]2C=C[C@@]3(C(=O)O[C@H](C)CCO[Si](C(C)C)(C(C)C)O[C@H]13)C(=O)O2.
What is the InChIKey of (1R,4R,10R,11R,12S)-11-butyl-4-methyl-8,8-di(propan-2-yl)-3,7,9,13-tetraoxa-8-silatricyclo[10.2.2.01,10]hexadec-15-ene-2,14-dione?
The InChIKey is MRRUAXDQOQRFNC-NFSXTHTRSA-N. The full InChI is InChI=1S/C22H36O6Si/c1-7-8-9-17-18-10-12-22(21(24)27-18)19(17)28-29(14(2)3,15(4)5)25-13-11-16(6)26-20(22)23/h10,12,14-19H,7-9,11,13H2,1-6H3/t16-,17-,18+,19-,22-/m1/s1.
What are the key properties of (1R,4R,10R,11R,12S)-11-butyl-4-methyl-8,8-di(propan-2-yl)-3,7,9,13-tetraoxa-8-silatricyclo[10.2.2.01,10]hexadec-15-ene-2,14-dione?
(1R,4R,10R,11R,12S)-11-butyl-4-methyl-8,8-di(propan-2-yl)-3,7,9,13-tetraoxa-8-silatricyclo[10.2.2.01,10]hexadec-15-ene-2,14-dione has a molecular weight of 424.61 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,10R,11R,12S)-11-butyl-4-methyl-8,8-di(propan-2-yl)-3,7,9,13-tetraoxa-8-silatricyclo[10.2.2.01,10]hexadec-15-ene-2,14-dione is sourced from PubChem (CID 10410116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).