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

C19H34O5Si — CID 118855400

IUPAC(3aR,4S,5R,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-6a-methyl-5-(oxan-2-yloxy)-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1[C@H]2CC(=O)O[C@@]2(C)C[C@H]1OC1CCCCO1
InChIInChI=1S/C19H34O5Si/c1-18(2,3)25(5,6)24-17-13-11-15(20)23-19(13,4)12-14(17)22-16-9-7-8-10-21-16/h13-14,16-17H,7-12H2,1-6H3/t13-,14-,16?,17+,19+/m1/s1
InChIKeyDBVHNTINBQKJPH-JSZBWZQPSA-N
MW370.56 g/mol
LogP4.01
Rot. Bonds4

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

(3aR,4S,5R,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-6a-methyl-5-(oxan-2-yloxy)-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one (PubChem CID 118855400) has the molecular formula C19H34O5Si and a molecular weight of 370.56 g/mol. Its IUPAC name is (3aR,4S,5R,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-6a-methyl-5-(oxan-2-yloxy)-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3aR,4S,5R,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-6a-methyl-5-(oxan-2-yloxy)-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one
PubChem CID118855400
Molecular FormulaC19H34O5Si
Molecular Weight370.56 g/mol
Exact Mass370.22
IUPAC Name(3aR,4S,5R,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-6a-methyl-5-(oxan-2-yloxy)-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1[C@H]2CC(=O)O[C@@]2(C)C[C@H]1OC1CCCCO1
InChIInChI=1S/C19H34O5Si/c1-18(2,3)25(5,6)24-17-13-11-15(20)23-19(13,4)12-14(17)22-16-9-7-8-10-21-16/h13-14,16-17H,7-12H2,1-6H3/t13-,14-,16?,17+,19+/m1/s1
InChIKeyDBVHNTINBQKJPH-JSZBWZQPSA-N
XLogP4.01
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.56
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,4S,5R,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-6a-methyl-5-(oxan-2-yloxy)-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one?
The IUPAC name of (3aR,4S,5R,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-6a-methyl-5-(oxan-2-yloxy)-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one (CID 118855400) is (3aR,4S,5R,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-6a-methyl-5-(oxan-2-yloxy)-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one.
What is the SMILES notation for (3aR,4S,5R,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-6a-methyl-5-(oxan-2-yloxy)-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one?
The canonical SMILES for (3aR,4S,5R,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-6a-methyl-5-(oxan-2-yloxy)-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one is CC(C)(C)[Si](C)(C)O[C@H]1[C@H]2CC(=O)O[C@@]2(C)C[C@H]1OC1CCCCO1.
What is the InChIKey of (3aR,4S,5R,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-6a-methyl-5-(oxan-2-yloxy)-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one?
The InChIKey is DBVHNTINBQKJPH-JSZBWZQPSA-N. The full InChI is InChI=1S/C19H34O5Si/c1-18(2,3)25(5,6)24-17-13-11-15(20)23-19(13,4)12-14(17)22-16-9-7-8-10-21-16/h13-14,16-17H,7-12H2,1-6H3/t13-,14-,16?,17+,19+/m1/s1.
What are the key properties of (3aR,4S,5R,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-6a-methyl-5-(oxan-2-yloxy)-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one?
(3aR,4S,5R,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-6a-methyl-5-(oxan-2-yloxy)-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one has a molecular weight of 370.56 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,5R,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-6a-methyl-5-(oxan-2-yloxy)-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one is sourced from PubChem (CID 118855400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).