(3aS,5R,9S,10E,11aS)-9-[tert-butyl(dimethyl)silyl]oxy-2,2,5-trimethyl-3a,4,5,8,9,11a-hexahydro-[1,3]dioxolo[4,5-d]oxecin-7-one

C19H34O5Si — CID 71474776

IUPAC(3aS,5R,9S,10E,11aS)-9-[tert-butyl(dimethyl)silyl]oxy-2,2,5-trimethyl-3a,4,5,8,9,11a-hexahydro-[1,3]dioxolo[4,5-d]oxecin-7-one
SMILESC[C@@H]1C[C@@H]2OC(C)(C)O[C@H]2/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)O1
InChIInChI=1S/C19H34O5Si/c1-13-11-16-15(22-19(5,6)23-16)10-9-14(12-17(20)21-13)24-25(7,8)18(2,3)4/h9-10,13-16H,11-12H2,1-8H3/b10-9+/t13-,14-,15+,16+/m1/s1
InChIKeyVEAZBSMXVAUWSC-PFINNJMKSA-N
MW370.56 g/mol
LogP4.18
Rot. Bonds2

About (3aS,5R,9S,10E,11aS)-9-[tert-butyl(dimethyl)silyl]oxy-2,2,5-trimethyl-3a,4,5,8,9,11a-hexahydro-[1,3]dioxolo[4,5-d]oxecin-7-one

(3aS,5R,9S,10E,11aS)-9-[tert-butyl(dimethyl)silyl]oxy-2,2,5-trimethyl-3a,4,5,8,9,11a-hexahydro-[1,3]dioxolo[4,5-d]oxecin-7-one (PubChem CID 71474776) has the molecular formula C19H34O5Si and a molecular weight of 370.56 g/mol. Its IUPAC name is (3aS,5R,9S,10E,11aS)-9-[tert-butyl(dimethyl)silyl]oxy-2,2,5-trimethyl-3a,4,5,8,9,11a-hexahydro-[1,3]dioxolo[4,5-d]oxecin-7-one.

Molecular Properties

Compound Name(3aS,5R,9S,10E,11aS)-9-[tert-butyl(dimethyl)silyl]oxy-2,2,5-trimethyl-3a,4,5,8,9,11a-hexahydro-[1,3]dioxolo[4,5-d]oxecin-7-one
PubChem CID71474776
Molecular FormulaC19H34O5Si
Molecular Weight370.56 g/mol
Exact Mass370.22
IUPAC Name(3aS,5R,9S,10E,11aS)-9-[tert-butyl(dimethyl)silyl]oxy-2,2,5-trimethyl-3a,4,5,8,9,11a-hexahydro-[1,3]dioxolo[4,5-d]oxecin-7-one
SMILESC[C@@H]1C[C@@H]2OC(C)(C)O[C@H]2/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)O1
InChIInChI=1S/C19H34O5Si/c1-13-11-16-15(22-19(5,6)23-16)10-9-14(12-17(20)21-13)24-25(7,8)18(2,3)4/h9-10,13-16H,11-12H2,1-8H3/b10-9+/t13-,14-,15+,16+/m1/s1
InChIKeyVEAZBSMXVAUWSC-PFINNJMKSA-N
XLogP4.18
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.56
LogP ≤ 54.18
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'}

Analyze (3aS,5R,9S,10E,11aS)-9-[tert-butyl(dimethyl)silyl]oxy-2,2,5-trimethyl-3a,4,5,8,9,11a-hexahydro-[1,3]dioxolo[4,5-d]oxecin-7-one with MolForge

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Related Compounds

(1R,5S,14S)-11-[tert-butyl(dimethyl)silyl]oxy-5,16,16-trimethyl-6,15,17-trioxabicyclo[12.3.0]heptadec-2-en-8-yn-7-one
CID 91097886
(3aR,5S,7aS)-5-methoxy-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole
CID 15834237
(1S,3R,7R,8E,10R)-7-hydroxy-3-methyl-4,11-dioxabicyclo[8.1.0]undec-8-en-5-one
CID 24773313
(1S,2R,3R,7R,8S,9R)-2,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5-dimethyl-4,6,10-trioxatricyclo[7.2.1.03,7]dodecan-11-one
CID 11091946
(3aR,8Z,9aS)-2,2,5-trimethyl-4,5,7,9a-tetrahydro-3aH-[1,3]dioxolo[4,5-d]oxocine
CID 102432277
(4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-methylcyclohex-2-en-1-one
CID 24814599
(3aR,4S,6R,7Z,9aS)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2,2-dimethyl-4,5,6,9a-tetrahydro-3aH-cycloocta[d][1,3]dioxol-9-one
CID 139262763
(3aR,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-(1-trimethylsilylethenyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 11566561
(3R,4S,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]oxolan-2-one
CID 14103109
4-tert-butyl-6-methyloxan-2-one
CID 23598675
tert-butyl-[(1R,4S)-4-methoxycyclopent-2-en-1-yl]oxy-dimethylsilane
CID 10728073
(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one
CID 10913556

Frequently Asked Questions

What is the IUPAC name of (3aS,5R,9S,10E,11aS)-9-[tert-butyl(dimethyl)silyl]oxy-2,2,5-trimethyl-3a,4,5,8,9,11a-hexahydro-[1,3]dioxolo[4,5-d]oxecin-7-one?
The IUPAC name of (3aS,5R,9S,10E,11aS)-9-[tert-butyl(dimethyl)silyl]oxy-2,2,5-trimethyl-3a,4,5,8,9,11a-hexahydro-[1,3]dioxolo[4,5-d]oxecin-7-one (CID 71474776) is (3aS,5R,9S,10E,11aS)-9-[tert-butyl(dimethyl)silyl]oxy-2,2,5-trimethyl-3a,4,5,8,9,11a-hexahydro-[1,3]dioxolo[4,5-d]oxecin-7-one.
What is the SMILES notation for (3aS,5R,9S,10E,11aS)-9-[tert-butyl(dimethyl)silyl]oxy-2,2,5-trimethyl-3a,4,5,8,9,11a-hexahydro-[1,3]dioxolo[4,5-d]oxecin-7-one?
The canonical SMILES for (3aS,5R,9S,10E,11aS)-9-[tert-butyl(dimethyl)silyl]oxy-2,2,5-trimethyl-3a,4,5,8,9,11a-hexahydro-[1,3]dioxolo[4,5-d]oxecin-7-one is C[C@@H]1C[C@@H]2OC(C)(C)O[C@H]2/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)O1.
What is the InChIKey of (3aS,5R,9S,10E,11aS)-9-[tert-butyl(dimethyl)silyl]oxy-2,2,5-trimethyl-3a,4,5,8,9,11a-hexahydro-[1,3]dioxolo[4,5-d]oxecin-7-one?
The InChIKey is VEAZBSMXVAUWSC-PFINNJMKSA-N. The full InChI is InChI=1S/C19H34O5Si/c1-13-11-16-15(22-19(5,6)23-16)10-9-14(12-17(20)21-13)24-25(7,8)18(2,3)4/h9-10,13-16H,11-12H2,1-8H3/b10-9+/t13-,14-,15+,16+/m1/s1.
What are the key properties of (3aS,5R,9S,10E,11aS)-9-[tert-butyl(dimethyl)silyl]oxy-2,2,5-trimethyl-3a,4,5,8,9,11a-hexahydro-[1,3]dioxolo[4,5-d]oxecin-7-one?
(3aS,5R,9S,10E,11aS)-9-[tert-butyl(dimethyl)silyl]oxy-2,2,5-trimethyl-3a,4,5,8,9,11a-hexahydro-[1,3]dioxolo[4,5-d]oxecin-7-one has a molecular weight of 370.56 g/mol, XLogP of 4.18, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5R,9S,10E,11aS)-9-[tert-butyl(dimethyl)silyl]oxy-2,2,5-trimethyl-3a,4,5,8,9,11a-hexahydro-[1,3]dioxolo[4,5-d]oxecin-7-one is sourced from PubChem (CID 71474776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).