(3aS,4R,6R,6aR)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-6-methyl-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-2-one

C14H26O4Si — CID 11161980

IUPAC(3aS,4R,6R,6aR)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-6-methyl-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-2-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C[C@@](C)(O)[C@@H]2OC(=O)C[C@@H]21
InChIInChI=1S/C14H26O4Si/c1-13(2,3)19(5,6)18-10-8-14(4,16)12-9(10)7-11(15)17-12/h9-10,12,16H,7-8H2,1-6H3/t9-,10-,12-,14-/m1/s1
InChIKeyOCQSIBIURFDTAW-BGOOENEXSA-N
MW286.44 g/mol
LogP2.46
Rot. Bonds2

About (3aS,4R,6R,6aR)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-6-methyl-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-2-one

(3aS,4R,6R,6aR)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-6-methyl-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-2-one (PubChem CID 11161980) has the molecular formula C14H26O4Si and a molecular weight of 286.44 g/mol. Its IUPAC name is (3aS,4R,6R,6aR)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-6-methyl-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3aS,4R,6R,6aR)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-6-methyl-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-2-one
PubChem CID11161980
Molecular FormulaC14H26O4Si
Molecular Weight286.44 g/mol
Exact Mass286.16
IUPAC Name(3aS,4R,6R,6aR)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-6-methyl-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-2-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C[C@@](C)(O)[C@@H]2OC(=O)C[C@@H]21
InChIInChI=1S/C14H26O4Si/c1-13(2,3)19(5,6)18-10-8-14(4,16)12-9(10)7-11(15)17-12/h9-10,12,16H,7-8H2,1-6H3/t9-,10-,12-,14-/m1/s1
InChIKeyOCQSIBIURFDTAW-BGOOENEXSA-N
XLogP2.46
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.44
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3aS,4R,6R,6aR)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-6-methyl-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-2-one with MolForge

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Related Compounds

Pestalotiolactone C
CID 146683066
5-Ethyl-5,6-dihydroxyhexahydro-2H-cyclopenta[b]furan-2-one
CID 395127
(3aR,4S,5R,6aS)-4-(Hydroxymethyl)-5-((triethylsilyl)oxy)hexahydro-2H-cyclopenta[b]furan-2-one
CID 16038579
(3aR,4S,5R,6aS)-4-(tert-Butyldimethylsilyloxy)methyl-5-hydroxy-hexahydro-2H-cyclopenta[b]furan-2-one
CID 10613232
Endo,exo-7,8-dihydroxy-exo-7-methyl-
CID 131205297
Exo,endo-7,8-dihydroxy-endo-7-methyl-
CID 168306896
4-[[Tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 12770859
(3aR,4R,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 57024541
V6W4HJ3Wnn
CID 89754829
(3aR,4S,5R,6aS)-5-((tert-Butyldimethylsilyl)oxy)-4-(hydroxymethyl)hexahydro-2H-cyclopenta[b]furan-2-one
CID 118989992
2-[(3aR,6R,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]acetic acid
CID 140692329
tert-butyl 2-[(3aR,4R,6S,6aS)-4-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]acetate
CID 162113574

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,6R,6aR)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-6-methyl-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-2-one?
The IUPAC name of (3aS,4R,6R,6aR)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-6-methyl-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-2-one (CID 11161980) is (3aS,4R,6R,6aR)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-6-methyl-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-2-one.
What is the SMILES notation for (3aS,4R,6R,6aR)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-6-methyl-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-2-one?
The canonical SMILES for (3aS,4R,6R,6aR)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-6-methyl-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-2-one is CC(C)(C)[Si](C)(C)O[C@@H]1C[C@@](C)(O)[C@@H]2OC(=O)C[C@@H]21.
What is the InChIKey of (3aS,4R,6R,6aR)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-6-methyl-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-2-one?
The InChIKey is OCQSIBIURFDTAW-BGOOENEXSA-N. The full InChI is InChI=1S/C14H26O4Si/c1-13(2,3)19(5,6)18-10-8-14(4,16)12-9(10)7-11(15)17-12/h9-10,12,16H,7-8H2,1-6H3/t9-,10-,12-,14-/m1/s1.
What are the key properties of (3aS,4R,6R,6aR)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-6-methyl-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-2-one?
(3aS,4R,6R,6aR)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-6-methyl-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-2-one has a molecular weight of 286.44 g/mol, XLogP of 2.46, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,6R,6aR)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-6-methyl-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-2-one is sourced from PubChem (CID 11161980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).