(4aS,8R,8aS)-8-methoxy-3,8a-dimethyl-6-trimethylsilyloxy-5,8-dihydro-4aH-naphthalene-1,4-dione

C16H24O4Si — CID 134980546

IUPAC(4aS,8R,8aS)-8-methoxy-3,8a-dimethyl-6-trimethylsilyloxy-5,8-dihydro-4aH-naphthalene-1,4-dione
SMILESCO[C@@H]1C=C(O[Si](C)(C)C)C[C@@H]2C(=O)C(C)=CC(=O)[C@@]21C
InChIInChI=1S/C16H24O4Si/c1-10-7-13(17)16(2)12(15(10)18)8-11(9-14(16)19-3)20-21(4,5)6/h7,9,12,14H,8H2,1-6H3/t12-,14-,16-/m1/s1
InChIKeyODYKUPJLAUOPSG-XNRPHZJLSA-N
MW308.45 g/mol
LogP2.86
Rot. Bonds3

About (4aS,8R,8aS)-8-methoxy-3,8a-dimethyl-6-trimethylsilyloxy-5,8-dihydro-4aH-naphthalene-1,4-dione

(4aS,8R,8aS)-8-methoxy-3,8a-dimethyl-6-trimethylsilyloxy-5,8-dihydro-4aH-naphthalene-1,4-dione (PubChem CID 134980546) has the molecular formula C16H24O4Si and a molecular weight of 308.45 g/mol. Its IUPAC name is (4aS,8R,8aS)-8-methoxy-3,8a-dimethyl-6-trimethylsilyloxy-5,8-dihydro-4aH-naphthalene-1,4-dione.

Molecular Properties

Compound Name(4aS,8R,8aS)-8-methoxy-3,8a-dimethyl-6-trimethylsilyloxy-5,8-dihydro-4aH-naphthalene-1,4-dione
PubChem CID134980546
Molecular FormulaC16H24O4Si
Molecular Weight308.45 g/mol
Exact Mass308.14
IUPAC Name(4aS,8R,8aS)-8-methoxy-3,8a-dimethyl-6-trimethylsilyloxy-5,8-dihydro-4aH-naphthalene-1,4-dione
SMILESCO[C@@H]1C=C(O[Si](C)(C)C)C[C@@H]2C(=O)C(C)=CC(=O)[C@@]21C
InChIInChI=1S/C16H24O4Si/c1-10-7-13(17)16(2)12(15(10)18)8-11(9-14(16)19-3)20-21(4,5)6/h7,9,12,14H,8H2,1-6H3/t12-,14-,16-/m1/s1
InChIKeyODYKUPJLAUOPSG-XNRPHZJLSA-N
XLogP2.86
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4aS,8R,8aS)-8-methoxy-3,8a-dimethyl-6-trimethylsilyloxy-5,8-dihydro-4aH-naphthalene-1,4-dione?
The IUPAC name of (4aS,8R,8aS)-8-methoxy-3,8a-dimethyl-6-trimethylsilyloxy-5,8-dihydro-4aH-naphthalene-1,4-dione (CID 134980546) is (4aS,8R,8aS)-8-methoxy-3,8a-dimethyl-6-trimethylsilyloxy-5,8-dihydro-4aH-naphthalene-1,4-dione.
What is the SMILES notation for (4aS,8R,8aS)-8-methoxy-3,8a-dimethyl-6-trimethylsilyloxy-5,8-dihydro-4aH-naphthalene-1,4-dione?
The canonical SMILES for (4aS,8R,8aS)-8-methoxy-3,8a-dimethyl-6-trimethylsilyloxy-5,8-dihydro-4aH-naphthalene-1,4-dione is CO[C@@H]1C=C(O[Si](C)(C)C)C[C@@H]2C(=O)C(C)=CC(=O)[C@@]21C.
What is the InChIKey of (4aS,8R,8aS)-8-methoxy-3,8a-dimethyl-6-trimethylsilyloxy-5,8-dihydro-4aH-naphthalene-1,4-dione?
The InChIKey is ODYKUPJLAUOPSG-XNRPHZJLSA-N. The full InChI is InChI=1S/C16H24O4Si/c1-10-7-13(17)16(2)12(15(10)18)8-11(9-14(16)19-3)20-21(4,5)6/h7,9,12,14H,8H2,1-6H3/t12-,14-,16-/m1/s1.
What are the key properties of (4aS,8R,8aS)-8-methoxy-3,8a-dimethyl-6-trimethylsilyloxy-5,8-dihydro-4aH-naphthalene-1,4-dione?
(4aS,8R,8aS)-8-methoxy-3,8a-dimethyl-6-trimethylsilyloxy-5,8-dihydro-4aH-naphthalene-1,4-dione has a molecular weight of 308.45 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8R,8aS)-8-methoxy-3,8a-dimethyl-6-trimethylsilyloxy-5,8-dihydro-4aH-naphthalene-1,4-dione is sourced from PubChem (CID 134980546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).