(3R,3aR,6R,7aS)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-6-[(2S)-2,4,4-trimethyl-1,3-dioxolan-2-yl]-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one

C22H38O5Si — CID 101114509

IUPAC(3R,3aR,6R,7aS)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-6-[(2S)-2,4,4-trimethyl-1,3-dioxolan-2-yl]-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one
SMILESC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1OC(=O)[C@H]2C[C@@H]([C@@]3(C)OCC(C)(C)O3)C=C[C@@H]12
InChIInChI=1S/C22H38O5Si/c1-14(26-28(8,9)20(2,3)4)18-16-11-10-15(12-17(16)19(23)25-18)22(7)24-13-21(5,6)27-22/h10-11,14-18H,12-13H2,1-9H3/t14-,15-,16+,17-,18-,22-/m0/s1
InChIKeyPMXDBVIBJQNLCL-JAPYSXKMSA-N
MW410.63 g/mol
LogP4.67
Rot. Bonds4

About (3R,3aR,6R,7aS)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-6-[(2S)-2,4,4-trimethyl-1,3-dioxolan-2-yl]-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one

(3R,3aR,6R,7aS)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-6-[(2S)-2,4,4-trimethyl-1,3-dioxolan-2-yl]-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one (PubChem CID 101114509) has the molecular formula C22H38O5Si and a molecular weight of 410.63 g/mol. Its IUPAC name is (3R,3aR,6R,7aS)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-6-[(2S)-2,4,4-trimethyl-1,3-dioxolan-2-yl]-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name(3R,3aR,6R,7aS)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-6-[(2S)-2,4,4-trimethyl-1,3-dioxolan-2-yl]-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one
PubChem CID101114509
Molecular FormulaC22H38O5Si
Molecular Weight410.63 g/mol
Exact Mass410.25
IUPAC Name(3R,3aR,6R,7aS)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-6-[(2S)-2,4,4-trimethyl-1,3-dioxolan-2-yl]-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one
SMILESC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1OC(=O)[C@H]2C[C@@H]([C@@]3(C)OCC(C)(C)O3)C=C[C@@H]12
InChIInChI=1S/C22H38O5Si/c1-14(26-28(8,9)20(2,3)4)18-16-11-10-15(12-17(16)19(23)25-18)22(7)24-13-21(5,6)27-22/h10-11,14-18H,12-13H2,1-9H3/t14-,15-,16+,17-,18-,22-/m0/s1
InChIKeyPMXDBVIBJQNLCL-JAPYSXKMSA-N
XLogP4.67
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.63
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6R,7aS)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-6-[(2S)-2,4,4-trimethyl-1,3-dioxolan-2-yl]-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one?
The IUPAC name of (3R,3aR,6R,7aS)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-6-[(2S)-2,4,4-trimethyl-1,3-dioxolan-2-yl]-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one (CID 101114509) is (3R,3aR,6R,7aS)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-6-[(2S)-2,4,4-trimethyl-1,3-dioxolan-2-yl]-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one.
What is the SMILES notation for (3R,3aR,6R,7aS)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-6-[(2S)-2,4,4-trimethyl-1,3-dioxolan-2-yl]-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one?
The canonical SMILES for (3R,3aR,6R,7aS)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-6-[(2S)-2,4,4-trimethyl-1,3-dioxolan-2-yl]-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one is C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1OC(=O)[C@H]2C[C@@H]([C@@]3(C)OCC(C)(C)O3)C=C[C@@H]12.
What is the InChIKey of (3R,3aR,6R,7aS)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-6-[(2S)-2,4,4-trimethyl-1,3-dioxolan-2-yl]-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one?
The InChIKey is PMXDBVIBJQNLCL-JAPYSXKMSA-N. The full InChI is InChI=1S/C22H38O5Si/c1-14(26-28(8,9)20(2,3)4)18-16-11-10-15(12-17(16)19(23)25-18)22(7)24-13-21(5,6)27-22/h10-11,14-18H,12-13H2,1-9H3/t14-,15-,16+,17-,18-,22-/m0/s1.
What are the key properties of (3R,3aR,6R,7aS)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-6-[(2S)-2,4,4-trimethyl-1,3-dioxolan-2-yl]-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one?
(3R,3aR,6R,7aS)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-6-[(2S)-2,4,4-trimethyl-1,3-dioxolan-2-yl]-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one has a molecular weight of 410.63 g/mol, XLogP of 4.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,6R,7aS)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-6-[(2S)-2,4,4-trimethyl-1,3-dioxolan-2-yl]-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one is sourced from PubChem (CID 101114509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).