(3aR,4S,5R,6aS)-5-[dimethyl(phenyl)silyl]-4-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

C16H22O3Si — CID 156722617

IUPAC(3aR,4S,5R,6aS)-5-[dimethyl(phenyl)silyl]-4-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESC[Si](C)(c1ccccc1)[C@@H]1C[C@@H]2OC(=O)C[C@@H]2[C@H]1CO
InChIInChI=1S/C16H22O3Si/c1-20(2,11-6-4-3-5-7-11)15-9-14-12(13(15)10-17)8-16(18)19-14/h3-7,12-15,17H,8-10H2,1-2H3/t12-,13-,14+,15-/m1/s1
InChIKeyRJADVYKUCOJDOJ-APIJFGDWSA-N
MW290.43 g/mol
LogP1.92
Rot. Bonds3

About (3aR,4S,5R,6aS)-5-[dimethyl(phenyl)silyl]-4-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

(3aR,4S,5R,6aS)-5-[dimethyl(phenyl)silyl]-4-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 156722617) has the molecular formula C16H22O3Si and a molecular weight of 290.43 g/mol. Its IUPAC name is (3aR,4S,5R,6aS)-5-[dimethyl(phenyl)silyl]-4-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3aR,4S,5R,6aS)-5-[dimethyl(phenyl)silyl]-4-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
PubChem CID156722617
Molecular FormulaC16H22O3Si
Molecular Weight290.43 g/mol
Exact Mass290.13
IUPAC Name(3aR,4S,5R,6aS)-5-[dimethyl(phenyl)silyl]-4-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESC[Si](C)(c1ccccc1)[C@@H]1C[C@@H]2OC(=O)C[C@@H]2[C@H]1CO
InChIInChI=1S/C16H22O3Si/c1-20(2,11-6-4-3-5-7-11)15-9-14-12(13(15)10-17)8-16(18)19-14/h3-7,12-15,17H,8-10H2,1-2H3/t12-,13-,14+,15-/m1/s1
InChIKeyRJADVYKUCOJDOJ-APIJFGDWSA-N
XLogP1.92
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,4S,5R,6aS)-5-[dimethyl(phenyl)silyl]-4-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The IUPAC name of (3aR,4S,5R,6aS)-5-[dimethyl(phenyl)silyl]-4-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 156722617) is (3aR,4S,5R,6aS)-5-[dimethyl(phenyl)silyl]-4-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for (3aR,4S,5R,6aS)-5-[dimethyl(phenyl)silyl]-4-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The canonical SMILES for (3aR,4S,5R,6aS)-5-[dimethyl(phenyl)silyl]-4-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is C[Si](C)(c1ccccc1)[C@@H]1C[C@@H]2OC(=O)C[C@@H]2[C@H]1CO.
What is the InChIKey of (3aR,4S,5R,6aS)-5-[dimethyl(phenyl)silyl]-4-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The InChIKey is RJADVYKUCOJDOJ-APIJFGDWSA-N. The full InChI is InChI=1S/C16H22O3Si/c1-20(2,11-6-4-3-5-7-11)15-9-14-12(13(15)10-17)8-16(18)19-14/h3-7,12-15,17H,8-10H2,1-2H3/t12-,13-,14+,15-/m1/s1.
What are the key properties of (3aR,4S,5R,6aS)-5-[dimethyl(phenyl)silyl]-4-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
(3aR,4S,5R,6aS)-5-[dimethyl(phenyl)silyl]-4-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 290.43 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,5R,6aS)-5-[dimethyl(phenyl)silyl]-4-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 156722617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).