(1R,2S,4S,9R,10R)-13-methoxy-4,10,15,15-tetramethyl-2-(2-trimethylsilylethoxymethoxy)-5,16-dioxatetracyclo[11.2.1.01,10.04,9]hexadecan-6-one

C25H44O6Si — CID 117070239

IUPAC(1R,2S,4S,9R,10R)-13-methoxy-4,10,15,15-tetramethyl-2-(2-trimethylsilylethoxymethoxy)-5,16-dioxatetracyclo[11.2.1.01,10.04,9]hexadecan-6-one
SMILESCOC12CC[C@]3(C)[C@H]4CCC(=O)O[C@@]4(C)C[C@H](OCOCC[Si](C)(C)C)[C@@]3(O1)C(C)(C)C2
InChIInChI=1S/C25H44O6Si/c1-21(2)16-24(27-5)12-11-22(3)18-9-10-20(26)30-23(18,4)15-19(25(21,22)31-24)29-17-28-13-14-32(6,7)8/h18-19H,9-17H2,1-8H3/t18-,19+,22-,23+,24?,25-/m1/s1
InChIKeyDZQVALKWOQOEHR-IZQIVRDBSA-N
MW468.71 g/mol
LogP5.13
Rot. Bonds7

About (1R,2S,4S,9R,10R)-13-methoxy-4,10,15,15-tetramethyl-2-(2-trimethylsilylethoxymethoxy)-5,16-dioxatetracyclo[11.2.1.01,10.04,9]hexadecan-6-one

(1R,2S,4S,9R,10R)-13-methoxy-4,10,15,15-tetramethyl-2-(2-trimethylsilylethoxymethoxy)-5,16-dioxatetracyclo[11.2.1.01,10.04,9]hexadecan-6-one (PubChem CID 117070239) has the molecular formula C25H44O6Si and a molecular weight of 468.71 g/mol. Its IUPAC name is (1R,2S,4S,9R,10R)-13-methoxy-4,10,15,15-tetramethyl-2-(2-trimethylsilylethoxymethoxy)-5,16-dioxatetracyclo[11.2.1.01,10.04,9]hexadecan-6-one.

Molecular Properties

Compound Name(1R,2S,4S,9R,10R)-13-methoxy-4,10,15,15-tetramethyl-2-(2-trimethylsilylethoxymethoxy)-5,16-dioxatetracyclo[11.2.1.01,10.04,9]hexadecan-6-one
PubChem CID117070239
Molecular FormulaC25H44O6Si
Molecular Weight468.71 g/mol
Exact Mass468.29
IUPAC Name(1R,2S,4S,9R,10R)-13-methoxy-4,10,15,15-tetramethyl-2-(2-trimethylsilylethoxymethoxy)-5,16-dioxatetracyclo[11.2.1.01,10.04,9]hexadecan-6-one
SMILESCOC12CC[C@]3(C)[C@H]4CCC(=O)O[C@@]4(C)C[C@H](OCOCC[Si](C)(C)C)[C@@]3(O1)C(C)(C)C2
InChIInChI=1S/C25H44O6Si/c1-21(2)16-24(27-5)12-11-22(3)18-9-10-20(26)30-23(18,4)15-19(25(21,22)31-24)29-17-28-13-14-32(6,7)8/h18-19H,9-17H2,1-8H3/t18-,19+,22-,23+,24?,25-/m1/s1
InChIKeyDZQVALKWOQOEHR-IZQIVRDBSA-N
XLogP5.13
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.71
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (1R,2S,4S,9R,10R)-13-methoxy-4,10,15,15-tetramethyl-2-(2-trimethylsilylethoxymethoxy)-5,16-dioxatetracyclo[11.2.1.01,10.04,9]hexadecan-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S,9R,10R)-13-methoxy-4,10,15,15-tetramethyl-2-(2-trimethylsilylethoxymethoxy)-5,16-dioxatetracyclo[11.2.1.01,10.04,9]hexadecan-6-one?
The IUPAC name of (1R,2S,4S,9R,10R)-13-methoxy-4,10,15,15-tetramethyl-2-(2-trimethylsilylethoxymethoxy)-5,16-dioxatetracyclo[11.2.1.01,10.04,9]hexadecan-6-one (CID 117070239) is (1R,2S,4S,9R,10R)-13-methoxy-4,10,15,15-tetramethyl-2-(2-trimethylsilylethoxymethoxy)-5,16-dioxatetracyclo[11.2.1.01,10.04,9]hexadecan-6-one.
What is the SMILES notation for (1R,2S,4S,9R,10R)-13-methoxy-4,10,15,15-tetramethyl-2-(2-trimethylsilylethoxymethoxy)-5,16-dioxatetracyclo[11.2.1.01,10.04,9]hexadecan-6-one?
The canonical SMILES for (1R,2S,4S,9R,10R)-13-methoxy-4,10,15,15-tetramethyl-2-(2-trimethylsilylethoxymethoxy)-5,16-dioxatetracyclo[11.2.1.01,10.04,9]hexadecan-6-one is COC12CC[C@]3(C)[C@H]4CCC(=O)O[C@@]4(C)C[C@H](OCOCC[Si](C)(C)C)[C@@]3(O1)C(C)(C)C2.
What is the InChIKey of (1R,2S,4S,9R,10R)-13-methoxy-4,10,15,15-tetramethyl-2-(2-trimethylsilylethoxymethoxy)-5,16-dioxatetracyclo[11.2.1.01,10.04,9]hexadecan-6-one?
The InChIKey is DZQVALKWOQOEHR-IZQIVRDBSA-N. The full InChI is InChI=1S/C25H44O6Si/c1-21(2)16-24(27-5)12-11-22(3)18-9-10-20(26)30-23(18,4)15-19(25(21,22)31-24)29-17-28-13-14-32(6,7)8/h18-19H,9-17H2,1-8H3/t18-,19+,22-,23+,24?,25-/m1/s1.
What are the key properties of (1R,2S,4S,9R,10R)-13-methoxy-4,10,15,15-tetramethyl-2-(2-trimethylsilylethoxymethoxy)-5,16-dioxatetracyclo[11.2.1.01,10.04,9]hexadecan-6-one?
(1R,2S,4S,9R,10R)-13-methoxy-4,10,15,15-tetramethyl-2-(2-trimethylsilylethoxymethoxy)-5,16-dioxatetracyclo[11.2.1.01,10.04,9]hexadecan-6-one has a molecular weight of 468.71 g/mol, XLogP of 5.13, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S,9R,10R)-13-methoxy-4,10,15,15-tetramethyl-2-(2-trimethylsilylethoxymethoxy)-5,16-dioxatetracyclo[11.2.1.01,10.04,9]hexadecan-6-one is sourced from PubChem (CID 117070239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).