methyl (4R,4aS,14aS)-14a-[tert-butyl(dimethyl)silyl]oxy-4-phenyl-4,4a,5,6,7,8,9,10,11,12,13,14-dodecahydrocyclododeca[b]pyran-2-carboxylate

C29H46O4Si — CID 102021889

IUPACmethyl (4R,4aS,14aS)-14a-[tert-butyl(dimethyl)silyl]oxy-4-phenyl-4,4a,5,6,7,8,9,10,11,12,13,14-dodecahydrocyclododeca[b]pyran-2-carboxylate
SMILESCOC(=O)C1=C[C@@H](c2ccccc2)[C@@H]2CCCCCCCCCC[C@@]2(O[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C29H46O4Si/c1-28(2,3)34(5,6)33-29-21-17-12-10-8-7-9-11-16-20-25(29)24(23-18-14-13-15-19-23)22-26(32-29)27(30)31-4/h13-15,18-19,22,24-25H,7-12,16-17,20-21H2,1-6H3/t24-,25-,29-/m0/s1
InChIKeyJHESTSSJBKXHIN-QEMZJVQQSA-N
MW486.77 g/mol
LogP8.11
Rot. Bonds4

About methyl (4R,4aS,14aS)-14a-[tert-butyl(dimethyl)silyl]oxy-4-phenyl-4,4a,5,6,7,8,9,10,11,12,13,14-dodecahydrocyclododeca[b]pyran-2-carboxylate

methyl (4R,4aS,14aS)-14a-[tert-butyl(dimethyl)silyl]oxy-4-phenyl-4,4a,5,6,7,8,9,10,11,12,13,14-dodecahydrocyclododeca[b]pyran-2-carboxylate (PubChem CID 102021889) has the molecular formula C29H46O4Si and a molecular weight of 486.77 g/mol. Its IUPAC name is methyl (4R,4aS,14aS)-14a-[tert-butyl(dimethyl)silyl]oxy-4-phenyl-4,4a,5,6,7,8,9,10,11,12,13,14-dodecahydrocyclododeca[b]pyran-2-carboxylate.

Molecular Properties

Compound Namemethyl (4R,4aS,14aS)-14a-[tert-butyl(dimethyl)silyl]oxy-4-phenyl-4,4a,5,6,7,8,9,10,11,12,13,14-dodecahydrocyclododeca[b]pyran-2-carboxylate
PubChem CID102021889
Molecular FormulaC29H46O4Si
Molecular Weight486.77 g/mol
Exact Mass486.32
IUPAC Namemethyl (4R,4aS,14aS)-14a-[tert-butyl(dimethyl)silyl]oxy-4-phenyl-4,4a,5,6,7,8,9,10,11,12,13,14-dodecahydrocyclododeca[b]pyran-2-carboxylate
SMILESCOC(=O)C1=C[C@@H](c2ccccc2)[C@@H]2CCCCCCCCCC[C@@]2(O[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C29H46O4Si/c1-28(2,3)34(5,6)33-29-21-17-12-10-8-7-9-11-16-20-25(29)24(23-18-14-13-15-19-23)22-26(32-29)27(30)31-4/h13-15,18-19,22,24-25H,7-12,16-17,20-21H2,1-6H3/t24-,25-,29-/m0/s1
InChIKeyJHESTSSJBKXHIN-QEMZJVQQSA-N
XLogP8.11
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.77
LogP ≤ 58.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (4R,4aS,14aS)-14a-[tert-butyl(dimethyl)silyl]oxy-4-phenyl-4,4a,5,6,7,8,9,10,11,12,13,14-dodecahydrocyclododeca[b]pyran-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (4R,4aS,14aS)-14a-[tert-butyl(dimethyl)silyl]oxy-4-phenyl-4,4a,5,6,7,8,9,10,11,12,13,14-dodecahydrocyclododeca[b]pyran-2-carboxylate?
The IUPAC name of methyl (4R,4aS,14aS)-14a-[tert-butyl(dimethyl)silyl]oxy-4-phenyl-4,4a,5,6,7,8,9,10,11,12,13,14-dodecahydrocyclododeca[b]pyran-2-carboxylate (CID 102021889) is methyl (4R,4aS,14aS)-14a-[tert-butyl(dimethyl)silyl]oxy-4-phenyl-4,4a,5,6,7,8,9,10,11,12,13,14-dodecahydrocyclododeca[b]pyran-2-carboxylate.
What is the SMILES notation for methyl (4R,4aS,14aS)-14a-[tert-butyl(dimethyl)silyl]oxy-4-phenyl-4,4a,5,6,7,8,9,10,11,12,13,14-dodecahydrocyclododeca[b]pyran-2-carboxylate?
The canonical SMILES for methyl (4R,4aS,14aS)-14a-[tert-butyl(dimethyl)silyl]oxy-4-phenyl-4,4a,5,6,7,8,9,10,11,12,13,14-dodecahydrocyclododeca[b]pyran-2-carboxylate is COC(=O)C1=C[C@@H](c2ccccc2)[C@@H]2CCCCCCCCCC[C@@]2(O[Si](C)(C)C(C)(C)C)O1.
What is the InChIKey of methyl (4R,4aS,14aS)-14a-[tert-butyl(dimethyl)silyl]oxy-4-phenyl-4,4a,5,6,7,8,9,10,11,12,13,14-dodecahydrocyclododeca[b]pyran-2-carboxylate?
The InChIKey is JHESTSSJBKXHIN-QEMZJVQQSA-N. The full InChI is InChI=1S/C29H46O4Si/c1-28(2,3)34(5,6)33-29-21-17-12-10-8-7-9-11-16-20-25(29)24(23-18-14-13-15-19-23)22-26(32-29)27(30)31-4/h13-15,18-19,22,24-25H,7-12,16-17,20-21H2,1-6H3/t24-,25-,29-/m0/s1.
What are the key properties of methyl (4R,4aS,14aS)-14a-[tert-butyl(dimethyl)silyl]oxy-4-phenyl-4,4a,5,6,7,8,9,10,11,12,13,14-dodecahydrocyclododeca[b]pyran-2-carboxylate?
methyl (4R,4aS,14aS)-14a-[tert-butyl(dimethyl)silyl]oxy-4-phenyl-4,4a,5,6,7,8,9,10,11,12,13,14-dodecahydrocyclododeca[b]pyran-2-carboxylate has a molecular weight of 486.77 g/mol, XLogP of 8.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,4aS,14aS)-14a-[tert-butyl(dimethyl)silyl]oxy-4-phenyl-4,4a,5,6,7,8,9,10,11,12,13,14-dodecahydrocyclododeca[b]pyran-2-carboxylate is sourced from PubChem (CID 102021889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).