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

C19H30O3Si — CID 139085275

IUPAC(4aS,5S,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2,5,8a-trimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione
SMILESCC1=CC(=O)[C@H]2[C@@H](C)C=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@]2(C)C1=O
InChIInChI=1S/C19H30O3Si/c1-12-9-10-15(22-23(7,8)18(3,4)5)19(6)16(12)14(20)11-13(2)17(19)21/h9-12,15-16H,1-8H3/t12-,15+,16+,19+/m0/s1
InChIKeyYONUPHDWJUOAPQ-GCUGWZBJSA-N
MW334.53 g/mol
LogP4.30
Rot. Bonds2

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

(4aS,5S,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2,5,8a-trimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione (PubChem CID 139085275) has the molecular formula C19H30O3Si and a molecular weight of 334.53 g/mol. Its IUPAC name is (4aS,5S,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2,5,8a-trimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione.

Molecular Properties

Compound Name(4aS,5S,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2,5,8a-trimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione
PubChem CID139085275
Molecular FormulaC19H30O3Si
Molecular Weight334.53 g/mol
Exact Mass334.20
IUPAC Name(4aS,5S,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2,5,8a-trimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione
SMILESCC1=CC(=O)[C@H]2[C@@H](C)C=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@]2(C)C1=O
InChIInChI=1S/C19H30O3Si/c1-12-9-10-15(22-23(7,8)18(3,4)5)19(6)16(12)14(20)11-13(2)17(19)21/h9-12,15-16H,1-8H3/t12-,15+,16+,19+/m0/s1
InChIKeyYONUPHDWJUOAPQ-GCUGWZBJSA-N
XLogP4.30
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.53
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4aS,5S,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2,5,8a-trimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione?
The IUPAC name of (4aS,5S,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2,5,8a-trimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione (CID 139085275) is (4aS,5S,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2,5,8a-trimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione.
What is the SMILES notation for (4aS,5S,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2,5,8a-trimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione?
The canonical SMILES for (4aS,5S,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2,5,8a-trimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione is CC1=CC(=O)[C@H]2[C@@H](C)C=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@]2(C)C1=O.
What is the InChIKey of (4aS,5S,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2,5,8a-trimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione?
The InChIKey is YONUPHDWJUOAPQ-GCUGWZBJSA-N. The full InChI is InChI=1S/C19H30O3Si/c1-12-9-10-15(22-23(7,8)18(3,4)5)19(6)16(12)14(20)11-13(2)17(19)21/h9-12,15-16H,1-8H3/t12-,15+,16+,19+/m0/s1.
What are the key properties of (4aS,5S,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2,5,8a-trimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione?
(4aS,5S,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2,5,8a-trimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione has a molecular weight of 334.53 g/mol, XLogP of 4.30, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5S,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2,5,8a-trimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione is sourced from PubChem (CID 139085275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).