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

C21H38O5Si — CID 135022646

IUPAC(3aS,5R,9S,10E,11aS)-9-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-5-propyl-3a,4,5,8,9,11a-hexahydro-[1,3]dioxolo[4,5-d]oxecin-7-one
SMILESCCC[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/C21H38O5Si/c1-9-10-15-13-18-17(24-21(5,6)25-18)12-11-16(14-19(22)23-15)26-27(7,8)20(2,3)4/h11-12,15-18H,9-10,13-14H2,1-8H3/b12-11+/t15-,16-,17+,18+/m1/s1
InChIKeyJBHGJZAJGBDHAJ-URKFKFOYSA-N
MW398.62 g/mol
LogP4.96
Rot. Bonds4

About (3aS,5R,9S,10E,11aS)-9-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-5-propyl-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-dimethyl-5-propyl-3a,4,5,8,9,11a-hexahydro-[1,3]dioxolo[4,5-d]oxecin-7-one (PubChem CID 135022646) has the molecular formula C21H38O5Si and a molecular weight of 398.62 g/mol. Its IUPAC name is (3aS,5R,9S,10E,11aS)-9-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-5-propyl-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-dimethyl-5-propyl-3a,4,5,8,9,11a-hexahydro-[1,3]dioxolo[4,5-d]oxecin-7-one
PubChem CID135022646
Molecular FormulaC21H38O5Si
Molecular Weight398.62 g/mol
Exact Mass398.25
IUPAC Name(3aS,5R,9S,10E,11aS)-9-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-5-propyl-3a,4,5,8,9,11a-hexahydro-[1,3]dioxolo[4,5-d]oxecin-7-one
SMILESCCC[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/C21H38O5Si/c1-9-10-15-13-18-17(24-21(5,6)25-18)12-11-16(14-19(22)23-15)26-27(7,8)20(2,3)4/h11-12,15-18H,9-10,13-14H2,1-8H3/b12-11+/t15-,16-,17+,18+/m1/s1
InChIKeyJBHGJZAJGBDHAJ-URKFKFOYSA-N
XLogP4.96
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.62
LogP ≤ 54.96
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-dimethyl-5-propyl-3a,4,5,8,9,11a-hexahydro-[1,3]dioxolo[4,5-d]oxecin-7-one with MolForge

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Related Compounds

(13Z)-7-[tert-butyl(dimethyl)silyl]oxy-10-methyl-1,4,11-trioxaspiro[4.9]tetradec-13-en-12-one
CID 11760087
ethyl (E)-3-[(4R,5S)-5-[(6R)-6-[tert-butyl(dimethyl)silyl]oxyheptyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 44516071
methyl (E)-5-[2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxybutyl]-1,3-dioxolan-2-yl]pent-3-enoate
CID 46180491
[(1R)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]octyl] (4S)-4-[tert-butyl(dimethyl)silyl]oxyhex-5-enoate
CID 72708010
ethyl (E)-3-[(4S,5R)-5-[(6S)-6-[tert-butyl(dimethyl)silyl]oxyheptyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 135021497
[(2R)-1-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]pentan-2-yl] (3S)-3-[tert-butyl(dimethyl)silyl]oxypent-4-enoate
CID 135022818
(3aR,4R,9S,10E,11aS)-9-[tert-butyl(dimethyl)silyl]oxy-4-heptyl-2,2-dimethyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one
CID 135023110
ethyl (Z)-3-[(4S,5R)-5-[(6S)-6-[tert-butyl(dimethyl)silyl]oxyheptyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 135024773
ethyl (E)-3-[(4R,5S)-5-[(2R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)tridecyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 138967741
(3aS,5R,9S,10E,11aS)-9-{[Dimethyl(2-methyl-2-propanyl)silyl]oxy}-2,2-dimethyl-5-propyl-3a,4,5,8,9,11a-hexahydro-7H-[1,3]dioxolo[4,5-d]oxecin-7-one
CID 165365157
(1R,2E,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 11212379
[(E,1S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-methylidene-10-[(2R,6R)-6-(2-oxoethyl)-3,6-dihydro-2H-pyran-2-yl]dec-3-enyl] propanoate
CID 59026965

Frequently Asked Questions

What is the IUPAC name of (3aS,5R,9S,10E,11aS)-9-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-5-propyl-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-dimethyl-5-propyl-3a,4,5,8,9,11a-hexahydro-[1,3]dioxolo[4,5-d]oxecin-7-one (CID 135022646) is (3aS,5R,9S,10E,11aS)-9-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-5-propyl-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-dimethyl-5-propyl-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-dimethyl-5-propyl-3a,4,5,8,9,11a-hexahydro-[1,3]dioxolo[4,5-d]oxecin-7-one is CCC[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-dimethyl-5-propyl-3a,4,5,8,9,11a-hexahydro-[1,3]dioxolo[4,5-d]oxecin-7-one?
The InChIKey is JBHGJZAJGBDHAJ-URKFKFOYSA-N. The full InChI is InChI=1S/C21H38O5Si/c1-9-10-15-13-18-17(24-21(5,6)25-18)12-11-16(14-19(22)23-15)26-27(7,8)20(2,3)4/h11-12,15-18H,9-10,13-14H2,1-8H3/b12-11+/t15-,16-,17+,18+/m1/s1.
What are the key properties of (3aS,5R,9S,10E,11aS)-9-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-5-propyl-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-dimethyl-5-propyl-3a,4,5,8,9,11a-hexahydro-[1,3]dioxolo[4,5-d]oxecin-7-one has a molecular weight of 398.62 g/mol, XLogP of 4.96, 4 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-dimethyl-5-propyl-3a,4,5,8,9,11a-hexahydro-[1,3]dioxolo[4,5-d]oxecin-7-one is sourced from PubChem (CID 135022646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).