(4aR,8aR)-1,1-dimethoxy-4a,5-dimethyl-6-trimethylsilyloxy-8,8a-dihydro-7H-naphthalen-2-one

C17H28O4Si — CID 11221039

IUPAC(4aR,8aR)-1,1-dimethoxy-4a,5-dimethyl-6-trimethylsilyloxy-8,8a-dihydro-7H-naphthalen-2-one
SMILESCOC1(OC)C(=O)C=C[C@@]2(C)C(C)=C(O[Si](C)(C)C)CC[C@@H]12
InChIInChI=1S/C17H28O4Si/c1-12-13(21-22(5,6)7)8-9-14-16(12,2)11-10-15(18)17(14,19-3)20-4/h10-11,14H,8-9H2,1-7H3/t14-,16+/m1/s1
InChIKeyCRMURGFKXBBARB-ZBFHGGJFSA-N
MW324.49 g/mol
LogP3.66
Rot. Bonds4

About (4aR,8aR)-1,1-dimethoxy-4a,5-dimethyl-6-trimethylsilyloxy-8,8a-dihydro-7H-naphthalen-2-one

(4aR,8aR)-1,1-dimethoxy-4a,5-dimethyl-6-trimethylsilyloxy-8,8a-dihydro-7H-naphthalen-2-one (PubChem CID 11221039) has the molecular formula C17H28O4Si and a molecular weight of 324.49 g/mol. Its IUPAC name is (4aR,8aR)-1,1-dimethoxy-4a,5-dimethyl-6-trimethylsilyloxy-8,8a-dihydro-7H-naphthalen-2-one.

Molecular Properties

Compound Name(4aR,8aR)-1,1-dimethoxy-4a,5-dimethyl-6-trimethylsilyloxy-8,8a-dihydro-7H-naphthalen-2-one
PubChem CID11221039
Molecular FormulaC17H28O4Si
Molecular Weight324.49 g/mol
Exact Mass324.18
IUPAC Name(4aR,8aR)-1,1-dimethoxy-4a,5-dimethyl-6-trimethylsilyloxy-8,8a-dihydro-7H-naphthalen-2-one
SMILESCOC1(OC)C(=O)C=C[C@@]2(C)C(C)=C(O[Si](C)(C)C)CC[C@@H]12
InChIInChI=1S/C17H28O4Si/c1-12-13(21-22(5,6)7)8-9-14-16(12,2)11-10-15(18)17(14,19-3)20-4/h10-11,14H,8-9H2,1-7H3/t14-,16+/m1/s1
InChIKeyCRMURGFKXBBARB-ZBFHGGJFSA-N
XLogP3.66
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.49
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-1,1-dimethoxy-4a,5-dimethyl-6-trimethylsilyloxy-8,8a-dihydro-7H-naphthalen-2-one?
The IUPAC name of (4aR,8aR)-1,1-dimethoxy-4a,5-dimethyl-6-trimethylsilyloxy-8,8a-dihydro-7H-naphthalen-2-one (CID 11221039) is (4aR,8aR)-1,1-dimethoxy-4a,5-dimethyl-6-trimethylsilyloxy-8,8a-dihydro-7H-naphthalen-2-one.
What is the SMILES notation for (4aR,8aR)-1,1-dimethoxy-4a,5-dimethyl-6-trimethylsilyloxy-8,8a-dihydro-7H-naphthalen-2-one?
The canonical SMILES for (4aR,8aR)-1,1-dimethoxy-4a,5-dimethyl-6-trimethylsilyloxy-8,8a-dihydro-7H-naphthalen-2-one is COC1(OC)C(=O)C=C[C@@]2(C)C(C)=C(O[Si](C)(C)C)CC[C@@H]12.
What is the InChIKey of (4aR,8aR)-1,1-dimethoxy-4a,5-dimethyl-6-trimethylsilyloxy-8,8a-dihydro-7H-naphthalen-2-one?
The InChIKey is CRMURGFKXBBARB-ZBFHGGJFSA-N. The full InChI is InChI=1S/C17H28O4Si/c1-12-13(21-22(5,6)7)8-9-14-16(12,2)11-10-15(18)17(14,19-3)20-4/h10-11,14H,8-9H2,1-7H3/t14-,16+/m1/s1.
What are the key properties of (4aR,8aR)-1,1-dimethoxy-4a,5-dimethyl-6-trimethylsilyloxy-8,8a-dihydro-7H-naphthalen-2-one?
(4aR,8aR)-1,1-dimethoxy-4a,5-dimethyl-6-trimethylsilyloxy-8,8a-dihydro-7H-naphthalen-2-one has a molecular weight of 324.49 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-1,1-dimethoxy-4a,5-dimethyl-6-trimethylsilyloxy-8,8a-dihydro-7H-naphthalen-2-one is sourced from PubChem (CID 11221039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).