(2aR,4S,4aS,8aR,8bS)-4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-4a-methyl-8b-trimethylsilyloxy-1,2a,3,4,5,6,8,8a-octahydronaphtho[2,1-b]oxet-7-one

C21H40O5Si2 — CID 10252011

IUPAC(2aR,4S,4aS,8aR,8bS)-4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-4a-methyl-8b-trimethylsilyloxy-1,2a,3,4,5,6,8,8a-octahydronaphtho[2,1-b]oxet-7-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1C[C@H]2OC[C@@]2(O[Si](C)(C)C)[C@H]2C(O)C(=O)CC[C@]12C
InChIInChI=1S/C21H40O5Si2/c1-19(2,3)28(8,9)25-15-12-16-21(13-24-16,26-27(5,6)7)18-17(23)14(22)10-11-20(15,18)4/h15-18,23H,10-13H2,1-9H3/t15-,16+,17?,18-,20+,21-/m0/s1
InChIKeyDSECDJQYXKTWOJ-OZJQAZKESA-N
MW428.72 g/mol
LogP4.12
Rot. Bonds4

About (2aR,4S,4aS,8aR,8bS)-4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-4a-methyl-8b-trimethylsilyloxy-1,2a,3,4,5,6,8,8a-octahydronaphtho[2,1-b]oxet-7-one

(2aR,4S,4aS,8aR,8bS)-4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-4a-methyl-8b-trimethylsilyloxy-1,2a,3,4,5,6,8,8a-octahydronaphtho[2,1-b]oxet-7-one (PubChem CID 10252011) has the molecular formula C21H40O5Si2 and a molecular weight of 428.72 g/mol. Its IUPAC name is (2aR,4S,4aS,8aR,8bS)-4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-4a-methyl-8b-trimethylsilyloxy-1,2a,3,4,5,6,8,8a-octahydronaphtho[2,1-b]oxet-7-one.

Molecular Properties

Compound Name(2aR,4S,4aS,8aR,8bS)-4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-4a-methyl-8b-trimethylsilyloxy-1,2a,3,4,5,6,8,8a-octahydronaphtho[2,1-b]oxet-7-one
PubChem CID10252011
Molecular FormulaC21H40O5Si2
Molecular Weight428.72 g/mol
Exact Mass428.24
IUPAC Name(2aR,4S,4aS,8aR,8bS)-4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-4a-methyl-8b-trimethylsilyloxy-1,2a,3,4,5,6,8,8a-octahydronaphtho[2,1-b]oxet-7-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1C[C@H]2OC[C@@]2(O[Si](C)(C)C)[C@H]2C(O)C(=O)CC[C@]12C
InChIInChI=1S/C21H40O5Si2/c1-19(2,3)28(8,9)25-15-12-16-21(13-24-16,26-27(5,6)7)18-17(23)14(22)10-11-20(15,18)4/h15-18,23H,10-13H2,1-9H3/t15-,16+,17?,18-,20+,21-/m0/s1
InChIKeyDSECDJQYXKTWOJ-OZJQAZKESA-N
XLogP4.12
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.72
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2aR,4S,4aS,8aR,8bS)-4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-4a-methyl-8b-trimethylsilyloxy-1,2a,3,4,5,6,8,8a-octahydronaphtho[2,1-b]oxet-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2aR,4S,4aS,8aR,8bS)-4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-4a-methyl-8b-trimethylsilyloxy-1,2a,3,4,5,6,8,8a-octahydronaphtho[2,1-b]oxet-7-one?
The IUPAC name of (2aR,4S,4aS,8aR,8bS)-4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-4a-methyl-8b-trimethylsilyloxy-1,2a,3,4,5,6,8,8a-octahydronaphtho[2,1-b]oxet-7-one (CID 10252011) is (2aR,4S,4aS,8aR,8bS)-4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-4a-methyl-8b-trimethylsilyloxy-1,2a,3,4,5,6,8,8a-octahydronaphtho[2,1-b]oxet-7-one.
What is the SMILES notation for (2aR,4S,4aS,8aR,8bS)-4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-4a-methyl-8b-trimethylsilyloxy-1,2a,3,4,5,6,8,8a-octahydronaphtho[2,1-b]oxet-7-one?
The canonical SMILES for (2aR,4S,4aS,8aR,8bS)-4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-4a-methyl-8b-trimethylsilyloxy-1,2a,3,4,5,6,8,8a-octahydronaphtho[2,1-b]oxet-7-one is CC(C)(C)[Si](C)(C)O[C@H]1C[C@H]2OC[C@@]2(O[Si](C)(C)C)[C@H]2C(O)C(=O)CC[C@]12C.
What is the InChIKey of (2aR,4S,4aS,8aR,8bS)-4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-4a-methyl-8b-trimethylsilyloxy-1,2a,3,4,5,6,8,8a-octahydronaphtho[2,1-b]oxet-7-one?
The InChIKey is DSECDJQYXKTWOJ-OZJQAZKESA-N. The full InChI is InChI=1S/C21H40O5Si2/c1-19(2,3)28(8,9)25-15-12-16-21(13-24-16,26-27(5,6)7)18-17(23)14(22)10-11-20(15,18)4/h15-18,23H,10-13H2,1-9H3/t15-,16+,17?,18-,20+,21-/m0/s1.
What are the key properties of (2aR,4S,4aS,8aR,8bS)-4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-4a-methyl-8b-trimethylsilyloxy-1,2a,3,4,5,6,8,8a-octahydronaphtho[2,1-b]oxet-7-one?
(2aR,4S,4aS,8aR,8bS)-4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-4a-methyl-8b-trimethylsilyloxy-1,2a,3,4,5,6,8,8a-octahydronaphtho[2,1-b]oxet-7-one has a molecular weight of 428.72 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2aR,4S,4aS,8aR,8bS)-4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-4a-methyl-8b-trimethylsilyloxy-1,2a,3,4,5,6,8,8a-octahydronaphtho[2,1-b]oxet-7-one is sourced from PubChem (CID 10252011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).