methyl (4R,5R,7S,8S,12R)-8,12-dimethyl-5-propan-2-yl-4,7-bis(trimethylsilyloxy)-15-oxabicyclo[12.1.0]pentadecane-2-carboxylate

C27H54O5Si2 — CID 11420935

IUPACmethyl (4R,5R,7S,8S,12R)-8,12-dimethyl-5-propan-2-yl-4,7-bis(trimethylsilyloxy)-15-oxabicyclo[12.1.0]pentadecane-2-carboxylate
SMILESCOC(=O)C1C[C@@H](O[Si](C)(C)C)[C@@H](C(C)C)C[C@H](O[Si](C)(C)C)[C@@H](C)CCC[C@@H](C)CC2OC21
InChIInChI=1S/C27H54O5Si2/c1-18(2)21-16-23(31-33(6,7)8)20(4)14-12-13-19(3)15-25-26(30-25)22(27(28)29-5)17-24(21)32-34(9,10)11/h18-26H,12-17H2,1-11H3/t19-,20+,21-,22?,23+,24-,25?,26?/m1/s1
InChIKeyBWXLRPQVNNTGQO-QWDVFOLWSA-N
MW514.90 g/mol
LogP6.88
Rot. Bonds6

About methyl (4R,5R,7S,8S,12R)-8,12-dimethyl-5-propan-2-yl-4,7-bis(trimethylsilyloxy)-15-oxabicyclo[12.1.0]pentadecane-2-carboxylate

methyl (4R,5R,7S,8S,12R)-8,12-dimethyl-5-propan-2-yl-4,7-bis(trimethylsilyloxy)-15-oxabicyclo[12.1.0]pentadecane-2-carboxylate (PubChem CID 11420935) has the molecular formula C27H54O5Si2 and a molecular weight of 514.90 g/mol. Its IUPAC name is methyl (4R,5R,7S,8S,12R)-8,12-dimethyl-5-propan-2-yl-4,7-bis(trimethylsilyloxy)-15-oxabicyclo[12.1.0]pentadecane-2-carboxylate.

Molecular Properties

Compound Namemethyl (4R,5R,7S,8S,12R)-8,12-dimethyl-5-propan-2-yl-4,7-bis(trimethylsilyloxy)-15-oxabicyclo[12.1.0]pentadecane-2-carboxylate
PubChem CID11420935
Molecular FormulaC27H54O5Si2
Molecular Weight514.90 g/mol
Exact Mass514.35
IUPAC Namemethyl (4R,5R,7S,8S,12R)-8,12-dimethyl-5-propan-2-yl-4,7-bis(trimethylsilyloxy)-15-oxabicyclo[12.1.0]pentadecane-2-carboxylate
SMILESCOC(=O)C1C[C@@H](O[Si](C)(C)C)[C@@H](C(C)C)C[C@H](O[Si](C)(C)C)[C@@H](C)CCC[C@@H](C)CC2OC21
InChIInChI=1S/C27H54O5Si2/c1-18(2)21-16-23(31-33(6,7)8)20(4)14-12-13-19(3)15-25-26(30-25)22(27(28)29-5)17-24(21)32-34(9,10)11/h18-26H,12-17H2,1-11H3/t19-,20+,21-,22?,23+,24-,25?,26?/m1/s1
InChIKeyBWXLRPQVNNTGQO-QWDVFOLWSA-N
XLogP6.88
TPSA57.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.90
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (4R,5R,7S,8S,12R)-8,12-dimethyl-5-propan-2-yl-4,7-bis(trimethylsilyloxy)-15-oxabicyclo[12.1.0]pentadecane-2-carboxylate with MolForge

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Related Compounds

(2S,3R,6R)-2,6-bis[4-tri(propan-2-yl)silyloxybutyl]-1,4-dioxaspiro[2.3]hexan-5-one
CID 101382905
(2R,3S,6R)-2,6-bis[4-tri(propan-2-yl)silyloxybutyl]-1,4-dioxaspiro[2.3]hexan-5-one
CID 134919302
Dodecanoic acid, 7,11-dimethyl-3-trimethylsilyloxy-3-trimethylsilyloxymethyl-, trimethylsilyl ester
CID 6421185
Dodecanoic acid, 3,7,11-trimethyl-3,4-bis(trimethylsilyloxy)-,trimethylsilyl ester
CID 6425775
Tridecanoic acid, 4,8,12-trimethyl-3,4-bis(trimethylsilyloxy)-, methyl ester
CID 6426037
[(2S)-2-[(2R,3S)-3-[(2S,3S,4S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-6-oxohexan-2-yl]-3-methyloxiran-2-yl]propyl] acetate
CID 57640989
Methyl 2-hexyl-3,5-bis(trimethylsilyloxy)hexadecanoate
CID 88099970
Ethyl 2-hexyl-3,5-bis(trimethylsilyloxy)hexadecanoate
CID 88101669
[(2S)-2-[(2R)-3-[(2S,3S,4S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-6-oxohexan-2-yl]-3-methyloxiran-2-yl]propyl] acetate
CID 89190709
methyl (2R)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-19-[(1S,2R)-2-[(2S)-4-[(2R)-icosan-2-yl]oxycarbonyloctadecan-2-yl]cyclopropyl]nonadecyl]tetracosanoate
CID 153420969
[(2S)-2-[(2R,3R)-3-[(2S,3S,4S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-6-oxohexan-2-yl]-3-methyloxiran-2-yl]propyl] acetate
CID 161074238
[(2S,3S,4R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyloctanoyl] (2S,3S,4R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyloctanoate
CID 10348840

Frequently Asked Questions

What is the IUPAC name of methyl (4R,5R,7S,8S,12R)-8,12-dimethyl-5-propan-2-yl-4,7-bis(trimethylsilyloxy)-15-oxabicyclo[12.1.0]pentadecane-2-carboxylate?
The IUPAC name of methyl (4R,5R,7S,8S,12R)-8,12-dimethyl-5-propan-2-yl-4,7-bis(trimethylsilyloxy)-15-oxabicyclo[12.1.0]pentadecane-2-carboxylate (CID 11420935) is methyl (4R,5R,7S,8S,12R)-8,12-dimethyl-5-propan-2-yl-4,7-bis(trimethylsilyloxy)-15-oxabicyclo[12.1.0]pentadecane-2-carboxylate.
What is the SMILES notation for methyl (4R,5R,7S,8S,12R)-8,12-dimethyl-5-propan-2-yl-4,7-bis(trimethylsilyloxy)-15-oxabicyclo[12.1.0]pentadecane-2-carboxylate?
The canonical SMILES for methyl (4R,5R,7S,8S,12R)-8,12-dimethyl-5-propan-2-yl-4,7-bis(trimethylsilyloxy)-15-oxabicyclo[12.1.0]pentadecane-2-carboxylate is COC(=O)C1C[C@@H](O[Si](C)(C)C)[C@@H](C(C)C)C[C@H](O[Si](C)(C)C)[C@@H](C)CCC[C@@H](C)CC2OC21.
What is the InChIKey of methyl (4R,5R,7S,8S,12R)-8,12-dimethyl-5-propan-2-yl-4,7-bis(trimethylsilyloxy)-15-oxabicyclo[12.1.0]pentadecane-2-carboxylate?
The InChIKey is BWXLRPQVNNTGQO-QWDVFOLWSA-N. The full InChI is InChI=1S/C27H54O5Si2/c1-18(2)21-16-23(31-33(6,7)8)20(4)14-12-13-19(3)15-25-26(30-25)22(27(28)29-5)17-24(21)32-34(9,10)11/h18-26H,12-17H2,1-11H3/t19-,20+,21-,22?,23+,24-,25?,26?/m1/s1.
What are the key properties of methyl (4R,5R,7S,8S,12R)-8,12-dimethyl-5-propan-2-yl-4,7-bis(trimethylsilyloxy)-15-oxabicyclo[12.1.0]pentadecane-2-carboxylate?
methyl (4R,5R,7S,8S,12R)-8,12-dimethyl-5-propan-2-yl-4,7-bis(trimethylsilyloxy)-15-oxabicyclo[12.1.0]pentadecane-2-carboxylate has a molecular weight of 514.90 g/mol, XLogP of 6.88, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,5R,7S,8S,12R)-8,12-dimethyl-5-propan-2-yl-4,7-bis(trimethylsilyloxy)-15-oxabicyclo[12.1.0]pentadecane-2-carboxylate is sourced from PubChem (CID 11420935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).