(3aS,6S,6aS)-6-[(1S)-1-[tert-butyl(diphenyl)silyl]oxybut-3-enyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one

C27H34O5Si — CID 25227816

IUPAC(3aS,6S,6aS)-6-[(1S)-1-[tert-butyl(diphenyl)silyl]oxybut-3-enyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
SMILESC=CC[C@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H]1OC(=O)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C27H34O5Si/c1-7-14-21(22-23-24(25(28)29-22)31-27(5,6)30-23)32-33(26(2,3)4,19-15-10-8-11-16-19)20-17-12-9-13-18-20/h7-13,15-18,21-24H,1,14H2,2-6H3/t21-,22+,23-,24-/m0/s1
InChIKeyZWTRXGYMAFLJMX-KIHHCIJBSA-N
MW466.65 g/mol
LogP3.95
Rot. Bonds7

About (3aS,6S,6aS)-6-[(1S)-1-[tert-butyl(diphenyl)silyl]oxybut-3-enyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one

(3aS,6S,6aS)-6-[(1S)-1-[tert-butyl(diphenyl)silyl]oxybut-3-enyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one (PubChem CID 25227816) has the molecular formula C27H34O5Si and a molecular weight of 466.65 g/mol. Its IUPAC name is (3aS,6S,6aS)-6-[(1S)-1-[tert-butyl(diphenyl)silyl]oxybut-3-enyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one.

Molecular Properties

Compound Name(3aS,6S,6aS)-6-[(1S)-1-[tert-butyl(diphenyl)silyl]oxybut-3-enyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
PubChem CID25227816
Molecular FormulaC27H34O5Si
Molecular Weight466.65 g/mol
Exact Mass466.22
IUPAC Name(3aS,6S,6aS)-6-[(1S)-1-[tert-butyl(diphenyl)silyl]oxybut-3-enyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
SMILESC=CC[C@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H]1OC(=O)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C27H34O5Si/c1-7-14-21(22-23-24(25(28)29-22)31-27(5,6)30-23)32-33(26(2,3)4,19-15-10-8-11-16-19)20-17-12-9-13-18-20/h7-13,15-18,21-24H,1,14H2,2-6H3/t21-,22+,23-,24-/m0/s1
InChIKeyZWTRXGYMAFLJMX-KIHHCIJBSA-N
XLogP3.95
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.65
LogP ≤ 53.95
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 (3aS,6S,6aS)-6-[(1S)-1-[tert-butyl(diphenyl)silyl]oxybut-3-enyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one?
The IUPAC name of (3aS,6S,6aS)-6-[(1S)-1-[tert-butyl(diphenyl)silyl]oxybut-3-enyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one (CID 25227816) is (3aS,6S,6aS)-6-[(1S)-1-[tert-butyl(diphenyl)silyl]oxybut-3-enyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one.
What is the SMILES notation for (3aS,6S,6aS)-6-[(1S)-1-[tert-butyl(diphenyl)silyl]oxybut-3-enyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one?
The canonical SMILES for (3aS,6S,6aS)-6-[(1S)-1-[tert-butyl(diphenyl)silyl]oxybut-3-enyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one is C=CC[C@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H]1OC(=O)[C@H]2OC(C)(C)O[C@@H]12.
What is the InChIKey of (3aS,6S,6aS)-6-[(1S)-1-[tert-butyl(diphenyl)silyl]oxybut-3-enyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one?
The InChIKey is ZWTRXGYMAFLJMX-KIHHCIJBSA-N. The full InChI is InChI=1S/C27H34O5Si/c1-7-14-21(22-23-24(25(28)29-22)31-27(5,6)30-23)32-33(26(2,3)4,19-15-10-8-11-16-19)20-17-12-9-13-18-20/h7-13,15-18,21-24H,1,14H2,2-6H3/t21-,22+,23-,24-/m0/s1.
What are the key properties of (3aS,6S,6aS)-6-[(1S)-1-[tert-butyl(diphenyl)silyl]oxybut-3-enyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one?
(3aS,6S,6aS)-6-[(1S)-1-[tert-butyl(diphenyl)silyl]oxybut-3-enyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one has a molecular weight of 466.65 g/mol, XLogP of 3.95, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6S,6aS)-6-[(1S)-1-[tert-butyl(diphenyl)silyl]oxybut-3-enyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one is sourced from PubChem (CID 25227816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).