(3aR,4S,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[tert-butyl(diphenyl)silyl]oxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

C30H44O4Si2 — CID 70653983

IUPAC(3aR,4S,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[tert-butyl(diphenyl)silyl]oxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCC(C)(C)[Si](C)(C)OC[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C30H44O4Si2/c1-29(2,3)35(7,8)32-21-25-24-19-28(31)33-26(24)20-27(25)34-36(30(4,5)6,22-15-11-9-12-16-22)23-17-13-10-14-18-23/h9-18,24-27H,19-21H2,1-8H3/t24-,25-,26+,27-/m1/s1
InChIKeyDLLPEQWXRMEHPH-JVYGEBFASA-N
MW524.85 g/mol
LogP5.91
Rot. Bonds7

About (3aR,4S,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[tert-butyl(diphenyl)silyl]oxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

(3aR,4S,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[tert-butyl(diphenyl)silyl]oxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 70653983) has the molecular formula C30H44O4Si2 and a molecular weight of 524.85 g/mol. Its IUPAC name is (3aR,4S,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[tert-butyl(diphenyl)silyl]oxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3aR,4S,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[tert-butyl(diphenyl)silyl]oxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
PubChem CID70653983
Molecular FormulaC30H44O4Si2
Molecular Weight524.85 g/mol
Exact Mass524.28
IUPAC Name(3aR,4S,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[tert-butyl(diphenyl)silyl]oxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCC(C)(C)[Si](C)(C)OC[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C30H44O4Si2/c1-29(2,3)35(7,8)32-21-25-24-19-28(31)33-26(24)20-27(25)34-36(30(4,5)6,22-15-11-9-12-16-22)23-17-13-10-14-18-23/h9-18,24-27H,19-21H2,1-8H3/t24-,25-,26+,27-/m1/s1
InChIKeyDLLPEQWXRMEHPH-JVYGEBFASA-N
XLogP5.91
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.85
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3aR,4S,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[tert-butyl(diphenyl)silyl]oxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one with MolForge

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Related Compounds

(3aS,4S,5S,6aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 10573641
[(3aR,4R,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-methylbenzenesulfonate
CID 154447210
(3aS,4S,6aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 139025697
4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-2-one
CID 19358695
(3aR,4S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 174065408
(3aR,4R,5R,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-4-[2-[2-[(3-chlorophenoxy)methyl]-1,3-dioxolan-2-yl]ethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 22951510
(2S,3aS,6aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
CID 11188665
(3aR,4R,5R,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-4-(3-oxo-5-phenylpent-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 70653964
(5R,6aS)-5-phenylmethoxy-4-[tri(propan-2-yl)silyloxymethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 66786814
(3aS,4S,6aR)-4-[6-[tert-butyl(diphenyl)silyl]oxyhexyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 11167187
(4S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxan-2-one
CID 163054050
(1R,4S,5S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxabicyclo[3.1.0]hexan-2-one
CID 11035946

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[tert-butyl(diphenyl)silyl]oxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The IUPAC name of (3aR,4S,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[tert-butyl(diphenyl)silyl]oxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 70653983) is (3aR,4S,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[tert-butyl(diphenyl)silyl]oxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for (3aR,4S,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[tert-butyl(diphenyl)silyl]oxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The canonical SMILES for (3aR,4S,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[tert-butyl(diphenyl)silyl]oxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is CC(C)(C)[Si](C)(C)OC[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of (3aR,4S,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[tert-butyl(diphenyl)silyl]oxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The InChIKey is DLLPEQWXRMEHPH-JVYGEBFASA-N. The full InChI is InChI=1S/C30H44O4Si2/c1-29(2,3)35(7,8)32-21-25-24-19-28(31)33-26(24)20-27(25)34-36(30(4,5)6,22-15-11-9-12-16-22)23-17-13-10-14-18-23/h9-18,24-27H,19-21H2,1-8H3/t24-,25-,26+,27-/m1/s1.
What are the key properties of (3aR,4S,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[tert-butyl(diphenyl)silyl]oxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
(3aR,4S,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[tert-butyl(diphenyl)silyl]oxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 524.85 g/mol, XLogP of 5.91, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[tert-butyl(diphenyl)silyl]oxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 70653983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).