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

C25H38O4Si — CID 10906137

IUPAC(2aR,4S,4aS,8aS,8bS)-4-[tert-butyl(dimethyl)silyl]oxy-4a-methyl-8b-phenylmethoxy-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(OCc2ccccc2)[C@H]2CC(=O)CC[C@]12C
InChIInChI=1S/C25H38O4Si/c1-23(2,3)30(5,6)29-21-15-22-25(17-27-22,28-16-18-10-8-7-9-11-18)20-14-19(26)12-13-24(20,21)4/h7-11,20-22H,12-17H2,1-6H3/t20-,21-,22+,24-,25+/m0/s1
InChIKeyOJCYRASHXZTHEJ-KHYNBEDJSA-N
MW430.66 g/mol
LogP5.51
Rot. Bonds5

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

(2aR,4S,4aS,8aS,8bS)-4-[tert-butyl(dimethyl)silyl]oxy-4a-methyl-8b-phenylmethoxy-1,2a,3,4,5,6,8,8a-octahydronaphtho[2,1-b]oxet-7-one (PubChem CID 10906137) has the molecular formula C25H38O4Si and a molecular weight of 430.66 g/mol. Its IUPAC name is (2aR,4S,4aS,8aS,8bS)-4-[tert-butyl(dimethyl)silyl]oxy-4a-methyl-8b-phenylmethoxy-1,2a,3,4,5,6,8,8a-octahydronaphtho[2,1-b]oxet-7-one.

Molecular Properties

Compound Name(2aR,4S,4aS,8aS,8bS)-4-[tert-butyl(dimethyl)silyl]oxy-4a-methyl-8b-phenylmethoxy-1,2a,3,4,5,6,8,8a-octahydronaphtho[2,1-b]oxet-7-one
PubChem CID10906137
Molecular FormulaC25H38O4Si
Molecular Weight430.66 g/mol
Exact Mass430.25
IUPAC Name(2aR,4S,4aS,8aS,8bS)-4-[tert-butyl(dimethyl)silyl]oxy-4a-methyl-8b-phenylmethoxy-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(OCc2ccccc2)[C@H]2CC(=O)CC[C@]12C
InChIInChI=1S/C25H38O4Si/c1-23(2,3)30(5,6)29-21-15-22-25(17-27-22,28-16-18-10-8-7-9-11-18)20-14-19(26)12-13-24(20,21)4/h7-11,20-22H,12-17H2,1-6H3/t20-,21-,22+,24-,25+/m0/s1
InChIKeyOJCYRASHXZTHEJ-KHYNBEDJSA-N
XLogP5.51
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.66
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2aR,4S,4aS,8aS,8bS)-4-[tert-butyl(dimethyl)silyl]oxy-4a-methyl-8b-phenylmethoxy-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,8aS,8bS)-4-[tert-butyl(dimethyl)silyl]oxy-4a-methyl-8b-phenylmethoxy-1,2a,3,4,5,6,8,8a-octahydronaphtho[2,1-b]oxet-7-one?
The IUPAC name of (2aR,4S,4aS,8aS,8bS)-4-[tert-butyl(dimethyl)silyl]oxy-4a-methyl-8b-phenylmethoxy-1,2a,3,4,5,6,8,8a-octahydronaphtho[2,1-b]oxet-7-one (CID 10906137) is (2aR,4S,4aS,8aS,8bS)-4-[tert-butyl(dimethyl)silyl]oxy-4a-methyl-8b-phenylmethoxy-1,2a,3,4,5,6,8,8a-octahydronaphtho[2,1-b]oxet-7-one.
What is the SMILES notation for (2aR,4S,4aS,8aS,8bS)-4-[tert-butyl(dimethyl)silyl]oxy-4a-methyl-8b-phenylmethoxy-1,2a,3,4,5,6,8,8a-octahydronaphtho[2,1-b]oxet-7-one?
The canonical SMILES for (2aR,4S,4aS,8aS,8bS)-4-[tert-butyl(dimethyl)silyl]oxy-4a-methyl-8b-phenylmethoxy-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(OCc2ccccc2)[C@H]2CC(=O)CC[C@]12C.
What is the InChIKey of (2aR,4S,4aS,8aS,8bS)-4-[tert-butyl(dimethyl)silyl]oxy-4a-methyl-8b-phenylmethoxy-1,2a,3,4,5,6,8,8a-octahydronaphtho[2,1-b]oxet-7-one?
The InChIKey is OJCYRASHXZTHEJ-KHYNBEDJSA-N. The full InChI is InChI=1S/C25H38O4Si/c1-23(2,3)30(5,6)29-21-15-22-25(17-27-22,28-16-18-10-8-7-9-11-18)20-14-19(26)12-13-24(20,21)4/h7-11,20-22H,12-17H2,1-6H3/t20-,21-,22+,24-,25+/m0/s1.
What are the key properties of (2aR,4S,4aS,8aS,8bS)-4-[tert-butyl(dimethyl)silyl]oxy-4a-methyl-8b-phenylmethoxy-1,2a,3,4,5,6,8,8a-octahydronaphtho[2,1-b]oxet-7-one?
(2aR,4S,4aS,8aS,8bS)-4-[tert-butyl(dimethyl)silyl]oxy-4a-methyl-8b-phenylmethoxy-1,2a,3,4,5,6,8,8a-octahydronaphtho[2,1-b]oxet-7-one has a molecular weight of 430.66 g/mol, XLogP of 5.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2aR,4S,4aS,8aS,8bS)-4-[tert-butyl(dimethyl)silyl]oxy-4a-methyl-8b-phenylmethoxy-1,2a,3,4,5,6,8,8a-octahydronaphtho[2,1-b]oxet-7-one is sourced from PubChem (CID 10906137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).