methyl (1R,4aS,6S,7R,7aS)-6-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate

C27H34O5Si — CID 171783207

IUPACmethyl (1R,4aS,6S,7R,7aS)-6-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
SMILESCOC(=O)C1=CO[C@@H](O)[C@@H]2[C@@H](C)[C@@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C[C@H]12
InChIInChI=1S/C27H34O5Si/c1-18-23(16-21-22(25(28)30-5)17-31-26(29)24(18)21)32-33(27(2,3)4,19-12-8-6-9-13-19)20-14-10-7-11-15-20/h6-15,17-18,21,23-24,26,29H,16H2,1-5H3/t18-,21+,23-,24+,26+/m0/s1
InChIKeyPVXVVKHWMSTCHC-AGYMKDPCSA-N
MW466.65 g/mol
LogP3.61
Rot. Bonds5

About methyl (1R,4aS,6S,7R,7aS)-6-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate

methyl (1R,4aS,6S,7R,7aS)-6-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate (PubChem CID 171783207) has the molecular formula C27H34O5Si and a molecular weight of 466.65 g/mol. Its IUPAC name is methyl (1R,4aS,6S,7R,7aS)-6-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4aS,6S,7R,7aS)-6-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
PubChem CID171783207
Molecular FormulaC27H34O5Si
Molecular Weight466.65 g/mol
Exact Mass466.22
IUPAC Namemethyl (1R,4aS,6S,7R,7aS)-6-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
SMILESCOC(=O)C1=CO[C@@H](O)[C@@H]2[C@@H](C)[C@@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C[C@H]12
InChIInChI=1S/C27H34O5Si/c1-18-23(16-21-22(25(28)30-5)17-31-26(29)24(18)21)32-33(27(2,3)4,19-12-8-6-9-13-19)20-14-10-7-11-15-20/h6-15,17-18,21,23-24,26,29H,16H2,1-5H3/t18-,21+,23-,24+,26+/m0/s1
InChIKeyPVXVVKHWMSTCHC-AGYMKDPCSA-N
XLogP3.61
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.65
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (1R,4aS,6S,7R,7aS)-6-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate with MolForge

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Related Compounds

methyl (4aS,7S,7aS)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-hydroxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
CID 148550426
methyl (4S,5S)-4-[tert-butyl(diphenyl)silyl]oxy-5-(dimethylamino)cyclopentene-1-carboxylate
CID 23256423
[(1S,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-methoxycarbonylcyclopent-2-en-1-yl]-dimethylsulfanium
CID 23256427
methyl 5-[tert-butyl(diphenyl)silyl]oxy-3,3a,4,5,6,6a-hexahydropentalene-1-carboxylate
CID 171612451
(1R,3R,4S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-1,4-dimethylcyclohexane-1-carboxylic acid
CID 67319834
methyl (1S,4aS,6S,7R,7aS)-6-hydroxy-1,7-dimethyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
CID 59131262
(1R,4R,5S,7R,8S,10S)-8-[tert-butyl(diphenyl)silyl]oxy-5-hydroxytricyclo[5.2.1.04,10]decan-2-one
CID 99772296
[(1S,3S,4S,5R)-3-acetyloxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylcyclohexyl] acetate
CID 10863628
(1R,3R,4S,7R,8S,10S)-8-[tert-butyl(diphenyl)silyl]oxy-3-methyltricyclo[5.2.1.04,10]decan-2-one
CID 10574069
(3S,4R,5R)-3-[tert-butyl(diphenyl)silyl]oxy-4-methyl-5-phenyloxolan-2-ol
CID 102433801
(1R,3aS,4R,5R,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-1,4-dimethyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 90681892
methyl (1S,3R,4R,5S)-3-[tert-butyl(diphenyl)silyl]oxy-4-methylbicyclo[3.1.0]hexane-1-carboxylate
CID 11625671

Frequently Asked Questions

What is the IUPAC name of methyl (1R,4aS,6S,7R,7aS)-6-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate?
The IUPAC name of methyl (1R,4aS,6S,7R,7aS)-6-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate (CID 171783207) is methyl (1R,4aS,6S,7R,7aS)-6-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate.
What is the SMILES notation for methyl (1R,4aS,6S,7R,7aS)-6-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate?
The canonical SMILES for methyl (1R,4aS,6S,7R,7aS)-6-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate is COC(=O)C1=CO[C@@H](O)[C@@H]2[C@@H](C)[C@@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C[C@H]12.
What is the InChIKey of methyl (1R,4aS,6S,7R,7aS)-6-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate?
The InChIKey is PVXVVKHWMSTCHC-AGYMKDPCSA-N. The full InChI is InChI=1S/C27H34O5Si/c1-18-23(16-21-22(25(28)30-5)17-31-26(29)24(18)21)32-33(27(2,3)4,19-12-8-6-9-13-19)20-14-10-7-11-15-20/h6-15,17-18,21,23-24,26,29H,16H2,1-5H3/t18-,21+,23-,24+,26+/m0/s1.
What are the key properties of methyl (1R,4aS,6S,7R,7aS)-6-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate?
methyl (1R,4aS,6S,7R,7aS)-6-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate has a molecular weight of 466.65 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4aS,6S,7R,7aS)-6-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate is sourced from PubChem (CID 171783207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).