(3R,3aR,6R,7aR)-6-[(2S)-2,4,4-trimethyl-1,3-dioxolan-2-yl]-3-[(1S)-1-trimethylsilyloxyethyl]-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one

C19H32O5Si — CID 101114506

IUPAC(3R,3aR,6R,7aR)-6-[(2S)-2,4,4-trimethyl-1,3-dioxolan-2-yl]-3-[(1S)-1-trimethylsilyloxyethyl]-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one
SMILESC[C@H](O[Si](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/C19H32O5Si/c1-12(23-25(5,6)7)16-14-9-8-13(10-15(14)17(20)22-16)19(4)21-11-18(2,3)24-19/h8-9,12-16H,10-11H2,1-7H3/t12-,13-,14+,15+,16-,19-/m0/s1
InChIKeyAGFNTQNUJVFRIF-GTPBXFKWSA-N
MW368.55 g/mol
LogP3.50
Rot. Bonds4

About (3R,3aR,6R,7aR)-6-[(2S)-2,4,4-trimethyl-1,3-dioxolan-2-yl]-3-[(1S)-1-trimethylsilyloxyethyl]-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one

(3R,3aR,6R,7aR)-6-[(2S)-2,4,4-trimethyl-1,3-dioxolan-2-yl]-3-[(1S)-1-trimethylsilyloxyethyl]-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one (PubChem CID 101114506) has the molecular formula C19H32O5Si and a molecular weight of 368.55 g/mol. Its IUPAC name is (3R,3aR,6R,7aR)-6-[(2S)-2,4,4-trimethyl-1,3-dioxolan-2-yl]-3-[(1S)-1-trimethylsilyloxyethyl]-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name(3R,3aR,6R,7aR)-6-[(2S)-2,4,4-trimethyl-1,3-dioxolan-2-yl]-3-[(1S)-1-trimethylsilyloxyethyl]-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one
PubChem CID101114506
Molecular FormulaC19H32O5Si
Molecular Weight368.55 g/mol
Exact Mass368.20
IUPAC Name(3R,3aR,6R,7aR)-6-[(2S)-2,4,4-trimethyl-1,3-dioxolan-2-yl]-3-[(1S)-1-trimethylsilyloxyethyl]-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one
SMILESC[C@H](O[Si](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/C19H32O5Si/c1-12(23-25(5,6)7)16-14-9-8-13(10-15(14)17(20)22-16)19(4)21-11-18(2,3)24-19/h8-9,12-16H,10-11H2,1-7H3/t12-,13-,14+,15+,16-,19-/m0/s1
InChIKeyAGFNTQNUJVFRIF-GTPBXFKWSA-N
XLogP3.50
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.55
LogP ≤ 53.50
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,7aR)-6-[(2S)-2,4,4-trimethyl-1,3-dioxolan-2-yl]-3-[(1S)-1-trimethylsilyloxyethyl]-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one?
The IUPAC name of (3R,3aR,6R,7aR)-6-[(2S)-2,4,4-trimethyl-1,3-dioxolan-2-yl]-3-[(1S)-1-trimethylsilyloxyethyl]-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one (CID 101114506) is (3R,3aR,6R,7aR)-6-[(2S)-2,4,4-trimethyl-1,3-dioxolan-2-yl]-3-[(1S)-1-trimethylsilyloxyethyl]-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one.
What is the SMILES notation for (3R,3aR,6R,7aR)-6-[(2S)-2,4,4-trimethyl-1,3-dioxolan-2-yl]-3-[(1S)-1-trimethylsilyloxyethyl]-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one?
The canonical SMILES for (3R,3aR,6R,7aR)-6-[(2S)-2,4,4-trimethyl-1,3-dioxolan-2-yl]-3-[(1S)-1-trimethylsilyloxyethyl]-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one is C[C@H](O[Si](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,7aR)-6-[(2S)-2,4,4-trimethyl-1,3-dioxolan-2-yl]-3-[(1S)-1-trimethylsilyloxyethyl]-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one?
The InChIKey is AGFNTQNUJVFRIF-GTPBXFKWSA-N. The full InChI is InChI=1S/C19H32O5Si/c1-12(23-25(5,6)7)16-14-9-8-13(10-15(14)17(20)22-16)19(4)21-11-18(2,3)24-19/h8-9,12-16H,10-11H2,1-7H3/t12-,13-,14+,15+,16-,19-/m0/s1.
What are the key properties of (3R,3aR,6R,7aR)-6-[(2S)-2,4,4-trimethyl-1,3-dioxolan-2-yl]-3-[(1S)-1-trimethylsilyloxyethyl]-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one?
(3R,3aR,6R,7aR)-6-[(2S)-2,4,4-trimethyl-1,3-dioxolan-2-yl]-3-[(1S)-1-trimethylsilyloxyethyl]-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one has a molecular weight of 368.55 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,6R,7aR)-6-[(2S)-2,4,4-trimethyl-1,3-dioxolan-2-yl]-3-[(1S)-1-trimethylsilyloxyethyl]-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one is sourced from PubChem (CID 101114506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).