(4aS,5S,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,5,6,8a-tetramethyl-5,8-dihydro-4aH-naphthalene-1,4-dione

C20H32O3Si — CID 102036590

IUPAC(4aS,5S,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,5,6,8a-tetramethyl-5,8-dihydro-4aH-naphthalene-1,4-dione
SMILESCC1=CC(=O)[C@H]2[C@H](C)C(C)=C(O[Si](C)(C)C(C)(C)C)C[C@]2(C)C1=O
InChIInChI=1S/C20H32O3Si/c1-12-10-15(21)17-14(3)13(2)16(11-20(17,7)18(12)22)23-24(8,9)19(4,5)6/h10,14,17H,11H2,1-9H3/t14-,17-,20+/m1/s1
InChIKeyFJOOESIHVYZRRF-ZTQAJYAQSA-N
MW348.56 g/mol
LogP5.04
Rot. Bonds2

About (4aS,5S,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,5,6,8a-tetramethyl-5,8-dihydro-4aH-naphthalene-1,4-dione

(4aS,5S,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,5,6,8a-tetramethyl-5,8-dihydro-4aH-naphthalene-1,4-dione (PubChem CID 102036590) has the molecular formula C20H32O3Si and a molecular weight of 348.56 g/mol. Its IUPAC name is (4aS,5S,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,5,6,8a-tetramethyl-5,8-dihydro-4aH-naphthalene-1,4-dione.

Molecular Properties

Compound Name(4aS,5S,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,5,6,8a-tetramethyl-5,8-dihydro-4aH-naphthalene-1,4-dione
PubChem CID102036590
Molecular FormulaC20H32O3Si
Molecular Weight348.56 g/mol
Exact Mass348.21
IUPAC Name(4aS,5S,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,5,6,8a-tetramethyl-5,8-dihydro-4aH-naphthalene-1,4-dione
SMILESCC1=CC(=O)[C@H]2[C@H](C)C(C)=C(O[Si](C)(C)C(C)(C)C)C[C@]2(C)C1=O
InChIInChI=1S/C20H32O3Si/c1-12-10-15(21)17-14(3)13(2)16(11-20(17,7)18(12)22)23-24(8,9)19(4,5)6/h10,14,17H,11H2,1-9H3/t14-,17-,20+/m1/s1
InChIKeyFJOOESIHVYZRRF-ZTQAJYAQSA-N
XLogP5.04
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.56
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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,5S,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,5,6,8a-tetramethyl-5,8-dihydro-4aH-naphthalene-1,4-dione?
The IUPAC name of (4aS,5S,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,5,6,8a-tetramethyl-5,8-dihydro-4aH-naphthalene-1,4-dione (CID 102036590) is (4aS,5S,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,5,6,8a-tetramethyl-5,8-dihydro-4aH-naphthalene-1,4-dione.
What is the SMILES notation for (4aS,5S,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,5,6,8a-tetramethyl-5,8-dihydro-4aH-naphthalene-1,4-dione?
The canonical SMILES for (4aS,5S,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,5,6,8a-tetramethyl-5,8-dihydro-4aH-naphthalene-1,4-dione is CC1=CC(=O)[C@H]2[C@H](C)C(C)=C(O[Si](C)(C)C(C)(C)C)C[C@]2(C)C1=O.
What is the InChIKey of (4aS,5S,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,5,6,8a-tetramethyl-5,8-dihydro-4aH-naphthalene-1,4-dione?
The InChIKey is FJOOESIHVYZRRF-ZTQAJYAQSA-N. The full InChI is InChI=1S/C20H32O3Si/c1-12-10-15(21)17-14(3)13(2)16(11-20(17,7)18(12)22)23-24(8,9)19(4,5)6/h10,14,17H,11H2,1-9H3/t14-,17-,20+/m1/s1.
What are the key properties of (4aS,5S,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,5,6,8a-tetramethyl-5,8-dihydro-4aH-naphthalene-1,4-dione?
(4aS,5S,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,5,6,8a-tetramethyl-5,8-dihydro-4aH-naphthalene-1,4-dione has a molecular weight of 348.56 g/mol, XLogP of 5.04, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5S,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,5,6,8a-tetramethyl-5,8-dihydro-4aH-naphthalene-1,4-dione is sourced from PubChem (CID 102036590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).