(3R,3aS,6R,7R,7aR)-3-acetyl-7-[tert-butyl(dimethyl)silyl]oxy-6-phenylmethoxy-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one

C23H34O5Si — CID 10811976

IUPAC(3R,3aS,6R,7R,7aR)-3-acetyl-7-[tert-butyl(dimethyl)silyl]oxy-6-phenylmethoxy-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
SMILESCC(=O)[C@@H]1C(=O)O[C@@H]2[C@H]1CC[C@@H](OCc1ccccc1)[C@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H34O5Si/c1-15(24)19-17-12-13-18(26-14-16-10-8-7-9-11-16)21(20(17)27-22(19)25)28-29(5,6)23(2,3)4/h7-11,17-21H,12-14H2,1-6H3/t17-,18+,19-,20+,21+/m0/s1
InChIKeyVXIJBVRQOCTHKT-QGLKVJOYSA-N
MW418.61 g/mol
LogP4.50
Rot. Bonds6

About (3R,3aS,6R,7R,7aR)-3-acetyl-7-[tert-butyl(dimethyl)silyl]oxy-6-phenylmethoxy-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one

(3R,3aS,6R,7R,7aR)-3-acetyl-7-[tert-butyl(dimethyl)silyl]oxy-6-phenylmethoxy-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one (PubChem CID 10811976) has the molecular formula C23H34O5Si and a molecular weight of 418.61 g/mol. Its IUPAC name is (3R,3aS,6R,7R,7aR)-3-acetyl-7-[tert-butyl(dimethyl)silyl]oxy-6-phenylmethoxy-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one.

Molecular Properties

Compound Name(3R,3aS,6R,7R,7aR)-3-acetyl-7-[tert-butyl(dimethyl)silyl]oxy-6-phenylmethoxy-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
PubChem CID10811976
Molecular FormulaC23H34O5Si
Molecular Weight418.61 g/mol
Exact Mass418.22
IUPAC Name(3R,3aS,6R,7R,7aR)-3-acetyl-7-[tert-butyl(dimethyl)silyl]oxy-6-phenylmethoxy-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
SMILESCC(=O)[C@@H]1C(=O)O[C@@H]2[C@H]1CC[C@@H](OCc1ccccc1)[C@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H34O5Si/c1-15(24)19-17-12-13-18(26-14-16-10-8-7-9-11-16)21(20(17)27-22(19)25)28-29(5,6)23(2,3)4/h7-11,17-21H,12-14H2,1-6H3/t17-,18+,19-,20+,21+/m0/s1
InChIKeyVXIJBVRQOCTHKT-QGLKVJOYSA-N
XLogP4.50
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.61
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,3aS,6R,7R,7aR)-3-acetyl-7-[tert-butyl(dimethyl)silyl]oxy-6-phenylmethoxy-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one?
The IUPAC name of (3R,3aS,6R,7R,7aR)-3-acetyl-7-[tert-butyl(dimethyl)silyl]oxy-6-phenylmethoxy-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one (CID 10811976) is (3R,3aS,6R,7R,7aR)-3-acetyl-7-[tert-butyl(dimethyl)silyl]oxy-6-phenylmethoxy-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one.
What is the SMILES notation for (3R,3aS,6R,7R,7aR)-3-acetyl-7-[tert-butyl(dimethyl)silyl]oxy-6-phenylmethoxy-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one?
The canonical SMILES for (3R,3aS,6R,7R,7aR)-3-acetyl-7-[tert-butyl(dimethyl)silyl]oxy-6-phenylmethoxy-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one is CC(=O)[C@@H]1C(=O)O[C@@H]2[C@H]1CC[C@@H](OCc1ccccc1)[C@H]2O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3R,3aS,6R,7R,7aR)-3-acetyl-7-[tert-butyl(dimethyl)silyl]oxy-6-phenylmethoxy-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one?
The InChIKey is VXIJBVRQOCTHKT-QGLKVJOYSA-N. The full InChI is InChI=1S/C23H34O5Si/c1-15(24)19-17-12-13-18(26-14-16-10-8-7-9-11-16)21(20(17)27-22(19)25)28-29(5,6)23(2,3)4/h7-11,17-21H,12-14H2,1-6H3/t17-,18+,19-,20+,21+/m0/s1.
What are the key properties of (3R,3aS,6R,7R,7aR)-3-acetyl-7-[tert-butyl(dimethyl)silyl]oxy-6-phenylmethoxy-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one?
(3R,3aS,6R,7R,7aR)-3-acetyl-7-[tert-butyl(dimethyl)silyl]oxy-6-phenylmethoxy-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one has a molecular weight of 418.61 g/mol, XLogP of 4.50, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,6R,7R,7aR)-3-acetyl-7-[tert-butyl(dimethyl)silyl]oxy-6-phenylmethoxy-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one is sourced from PubChem (CID 10811976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).