[(1R,2R,4S,5R,6S,8R)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-11-methylidene-5-phenylmethoxy-12-oxatricyclo[6.3.1.01,6]dodecan-4-yl] acetate

C29H44O5Si — CID 134839048

IUPAC[(1R,2R,4S,5R,6S,8R)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-11-methylidene-5-phenylmethoxy-12-oxatricyclo[6.3.1.01,6]dodecan-4-yl] acetate
SMILESC=C1CC[C@]2(CO[Si](C)(C)C(C)(C)C)C[C@H]3[C@@H](OCc4ccccc4)[C@@H](OC(C)=O)C[C@@H](C)[C@]13O2
InChIInChI=1S/C29H44O5Si/c1-20-14-15-28(19-32-35(7,8)27(4,5)6)17-24-26(31-18-23-12-10-9-11-13-23)25(33-22(3)30)16-21(2)29(20,24)34-28/h9-13,21,24-26H,1,14-19H2,2-8H3/t21-,24+,25+,26-,28-,29-/m1/s1
InChIKeyPNTGDQHDSSAGIK-LURZDMEYSA-N
MW500.75 g/mol
LogP6.43
Rot. Bonds7

About [(1R,2R,4S,5R,6S,8R)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-11-methylidene-5-phenylmethoxy-12-oxatricyclo[6.3.1.01,6]dodecan-4-yl] acetate

[(1R,2R,4S,5R,6S,8R)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-11-methylidene-5-phenylmethoxy-12-oxatricyclo[6.3.1.01,6]dodecan-4-yl] acetate (PubChem CID 134839048) has the molecular formula C29H44O5Si and a molecular weight of 500.75 g/mol. Its IUPAC name is [(1R,2R,4S,5R,6S,8R)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-11-methylidene-5-phenylmethoxy-12-oxatricyclo[6.3.1.01,6]dodecan-4-yl] acetate.

Molecular Properties

Compound Name[(1R,2R,4S,5R,6S,8R)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-11-methylidene-5-phenylmethoxy-12-oxatricyclo[6.3.1.01,6]dodecan-4-yl] acetate
PubChem CID134839048
Molecular FormulaC29H44O5Si
Molecular Weight500.75 g/mol
Exact Mass500.30
IUPAC Name[(1R,2R,4S,5R,6S,8R)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-11-methylidene-5-phenylmethoxy-12-oxatricyclo[6.3.1.01,6]dodecan-4-yl] acetate
SMILESC=C1CC[C@]2(CO[Si](C)(C)C(C)(C)C)C[C@H]3[C@@H](OCc4ccccc4)[C@@H](OC(C)=O)C[C@@H](C)[C@]13O2
InChIInChI=1S/C29H44O5Si/c1-20-14-15-28(19-32-35(7,8)27(4,5)6)17-24-26(31-18-23-12-10-9-11-13-23)25(33-22(3)30)16-21(2)29(20,24)34-28/h9-13,21,24-26H,1,14-19H2,2-8H3/t21-,24+,25+,26-,28-,29-/m1/s1
InChIKeyPNTGDQHDSSAGIK-LURZDMEYSA-N
XLogP6.43
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.75
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1R,2R,4S,5R,6S,8R)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-11-methylidene-5-phenylmethoxy-12-oxatricyclo[6.3.1.01,6]dodecan-4-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4S,5R,6S,8R)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-11-methylidene-5-phenylmethoxy-12-oxatricyclo[6.3.1.01,6]dodecan-4-yl] acetate?
The IUPAC name of [(1R,2R,4S,5R,6S,8R)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-11-methylidene-5-phenylmethoxy-12-oxatricyclo[6.3.1.01,6]dodecan-4-yl] acetate (CID 134839048) is [(1R,2R,4S,5R,6S,8R)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-11-methylidene-5-phenylmethoxy-12-oxatricyclo[6.3.1.01,6]dodecan-4-yl] acetate.
What is the SMILES notation for [(1R,2R,4S,5R,6S,8R)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-11-methylidene-5-phenylmethoxy-12-oxatricyclo[6.3.1.01,6]dodecan-4-yl] acetate?
The canonical SMILES for [(1R,2R,4S,5R,6S,8R)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-11-methylidene-5-phenylmethoxy-12-oxatricyclo[6.3.1.01,6]dodecan-4-yl] acetate is C=C1CC[C@]2(CO[Si](C)(C)C(C)(C)C)C[C@H]3[C@@H](OCc4ccccc4)[C@@H](OC(C)=O)C[C@@H](C)[C@]13O2.
What is the InChIKey of [(1R,2R,4S,5R,6S,8R)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-11-methylidene-5-phenylmethoxy-12-oxatricyclo[6.3.1.01,6]dodecan-4-yl] acetate?
The InChIKey is PNTGDQHDSSAGIK-LURZDMEYSA-N. The full InChI is InChI=1S/C29H44O5Si/c1-20-14-15-28(19-32-35(7,8)27(4,5)6)17-24-26(31-18-23-12-10-9-11-13-23)25(33-22(3)30)16-21(2)29(20,24)34-28/h9-13,21,24-26H,1,14-19H2,2-8H3/t21-,24+,25+,26-,28-,29-/m1/s1.
What are the key properties of [(1R,2R,4S,5R,6S,8R)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-11-methylidene-5-phenylmethoxy-12-oxatricyclo[6.3.1.01,6]dodecan-4-yl] acetate?
[(1R,2R,4S,5R,6S,8R)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-11-methylidene-5-phenylmethoxy-12-oxatricyclo[6.3.1.01,6]dodecan-4-yl] acetate has a molecular weight of 500.75 g/mol, XLogP of 6.43, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4S,5R,6S,8R)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-11-methylidene-5-phenylmethoxy-12-oxatricyclo[6.3.1.01,6]dodecan-4-yl] acetate is sourced from PubChem (CID 134839048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).