(1S,3R,6R,8S,11R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-6,8-dimethyl-2,7,12-trioxatricyclo[9.4.0.03,8]pentadecan-5-one

C31H42O5Si — CID 10973379

IUPAC(1S,3R,6R,8S,11R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-6,8-dimethyl-2,7,12-trioxatricyclo[9.4.0.03,8]pentadecan-5-one
SMILESCC(C)(C)[Si](OC[C@@]1(C)O[C@@]2(C)CC[C@H]3OCCC[C@@H]3O[C@@H]2CC1=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H42O5Si/c1-29(2,3)37(23-13-8-6-9-14-23,24-15-10-7-11-16-24)34-22-31(5)27(32)21-28-30(4,36-31)19-18-25-26(35-28)17-12-20-33-25/h6-11,13-16,25-26,28H,12,17-22H2,1-5H3/t25-,26+,28-,30+,31-/m1/s1
InChIKeyUWTBCRVFUIHQFY-ZLDHYGPUSA-N
MW522.76 g/mol
LogP4.80
Rot. Bonds5

About (1S,3R,6R,8S,11R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-6,8-dimethyl-2,7,12-trioxatricyclo[9.4.0.03,8]pentadecan-5-one

(1S,3R,6R,8S,11R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-6,8-dimethyl-2,7,12-trioxatricyclo[9.4.0.03,8]pentadecan-5-one (PubChem CID 10973379) has the molecular formula C31H42O5Si and a molecular weight of 522.76 g/mol. Its IUPAC name is (1S,3R,6R,8S,11R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-6,8-dimethyl-2,7,12-trioxatricyclo[9.4.0.03,8]pentadecan-5-one.

Molecular Properties

Compound Name(1S,3R,6R,8S,11R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-6,8-dimethyl-2,7,12-trioxatricyclo[9.4.0.03,8]pentadecan-5-one
PubChem CID10973379
Molecular FormulaC31H42O5Si
Molecular Weight522.76 g/mol
Exact Mass522.28
IUPAC Name(1S,3R,6R,8S,11R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-6,8-dimethyl-2,7,12-trioxatricyclo[9.4.0.03,8]pentadecan-5-one
SMILESCC(C)(C)[Si](OC[C@@]1(C)O[C@@]2(C)CC[C@H]3OCCC[C@@H]3O[C@@H]2CC1=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H42O5Si/c1-29(2,3)37(23-13-8-6-9-14-23,24-15-10-7-11-16-24)34-22-31(5)27(32)21-28-30(4,36-31)19-18-25-26(35-28)17-12-20-33-25/h6-11,13-16,25-26,28H,12,17-22H2,1-5H3/t25-,26+,28-,30+,31-/m1/s1
InChIKeyUWTBCRVFUIHQFY-ZLDHYGPUSA-N
XLogP4.80
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.76
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,3R,6R,8S,11R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-6,8-dimethyl-2,7,12-trioxatricyclo[9.4.0.03,8]pentadecan-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,6R,8S,11R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-6,8-dimethyl-2,7,12-trioxatricyclo[9.4.0.03,8]pentadecan-5-one?
The IUPAC name of (1S,3R,6R,8S,11R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-6,8-dimethyl-2,7,12-trioxatricyclo[9.4.0.03,8]pentadecan-5-one (CID 10973379) is (1S,3R,6R,8S,11R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-6,8-dimethyl-2,7,12-trioxatricyclo[9.4.0.03,8]pentadecan-5-one.
What is the SMILES notation for (1S,3R,6R,8S,11R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-6,8-dimethyl-2,7,12-trioxatricyclo[9.4.0.03,8]pentadecan-5-one?
The canonical SMILES for (1S,3R,6R,8S,11R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-6,8-dimethyl-2,7,12-trioxatricyclo[9.4.0.03,8]pentadecan-5-one is CC(C)(C)[Si](OC[C@@]1(C)O[C@@]2(C)CC[C@H]3OCCC[C@@H]3O[C@@H]2CC1=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of (1S,3R,6R,8S,11R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-6,8-dimethyl-2,7,12-trioxatricyclo[9.4.0.03,8]pentadecan-5-one?
The InChIKey is UWTBCRVFUIHQFY-ZLDHYGPUSA-N. The full InChI is InChI=1S/C31H42O5Si/c1-29(2,3)37(23-13-8-6-9-14-23,24-15-10-7-11-16-24)34-22-31(5)27(32)21-28-30(4,36-31)19-18-25-26(35-28)17-12-20-33-25/h6-11,13-16,25-26,28H,12,17-22H2,1-5H3/t25-,26+,28-,30+,31-/m1/s1.
What are the key properties of (1S,3R,6R,8S,11R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-6,8-dimethyl-2,7,12-trioxatricyclo[9.4.0.03,8]pentadecan-5-one?
(1S,3R,6R,8S,11R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-6,8-dimethyl-2,7,12-trioxatricyclo[9.4.0.03,8]pentadecan-5-one has a molecular weight of 522.76 g/mol, XLogP of 4.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,6R,8S,11R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-6,8-dimethyl-2,7,12-trioxatricyclo[9.4.0.03,8]pentadecan-5-one is sourced from PubChem (CID 10973379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).