(4aR,5S,8aS)-5-methyl-6-tri(propan-2-yl)silyloxy-4a,5,8,8a-tetrahydronaphthalene-1,4-dione

C20H32O3Si — CID 11739545

IUPAC(4aR,5S,8aS)-5-methyl-6-tri(propan-2-yl)silyloxy-4a,5,8,8a-tetrahydronaphthalene-1,4-dione
SMILESCC(C)[Si](OC1=CC[C@@H]2C(=O)C=CC(=O)[C@@H]2[C@@H]1C)(C(C)C)C(C)C
InChIInChI=1S/C20H32O3Si/c1-12(2)24(13(3)4,14(5)6)23-19-11-8-16-17(21)9-10-18(22)20(16)15(19)7/h9-16,20H,8H2,1-7H3/t15-,16-,20-/m1/s1
InChIKeyYDZUKFWTQRUWSL-JXXFODFXSA-N
MW348.56 g/mol
LogP5.04
Rot. Bonds5

About (4aR,5S,8aS)-5-methyl-6-tri(propan-2-yl)silyloxy-4a,5,8,8a-tetrahydronaphthalene-1,4-dione

(4aR,5S,8aS)-5-methyl-6-tri(propan-2-yl)silyloxy-4a,5,8,8a-tetrahydronaphthalene-1,4-dione (PubChem CID 11739545) has the molecular formula C20H32O3Si and a molecular weight of 348.56 g/mol. Its IUPAC name is (4aR,5S,8aS)-5-methyl-6-tri(propan-2-yl)silyloxy-4a,5,8,8a-tetrahydronaphthalene-1,4-dione.

Molecular Properties

Compound Name(4aR,5S,8aS)-5-methyl-6-tri(propan-2-yl)silyloxy-4a,5,8,8a-tetrahydronaphthalene-1,4-dione
PubChem CID11739545
Molecular FormulaC20H32O3Si
Molecular Weight348.56 g/mol
Exact Mass348.21
IUPAC Name(4aR,5S,8aS)-5-methyl-6-tri(propan-2-yl)silyloxy-4a,5,8,8a-tetrahydronaphthalene-1,4-dione
SMILESCC(C)[Si](OC1=CC[C@@H]2C(=O)C=CC(=O)[C@@H]2[C@@H]1C)(C(C)C)C(C)C
InChIInChI=1S/C20H32O3Si/c1-12(2)24(13(3)4,14(5)6)23-19-11-8-16-17(21)9-10-18(22)20(16)15(19)7/h9-16,20H,8H2,1-7H3/t15-,16-,20-/m1/s1
InChIKeyYDZUKFWTQRUWSL-JXXFODFXSA-N
XLogP5.04
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
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 (4aR,5S,8aS)-5-methyl-6-tri(propan-2-yl)silyloxy-4a,5,8,8a-tetrahydronaphthalene-1,4-dione?
The IUPAC name of (4aR,5S,8aS)-5-methyl-6-tri(propan-2-yl)silyloxy-4a,5,8,8a-tetrahydronaphthalene-1,4-dione (CID 11739545) is (4aR,5S,8aS)-5-methyl-6-tri(propan-2-yl)silyloxy-4a,5,8,8a-tetrahydronaphthalene-1,4-dione.
What is the SMILES notation for (4aR,5S,8aS)-5-methyl-6-tri(propan-2-yl)silyloxy-4a,5,8,8a-tetrahydronaphthalene-1,4-dione?
The canonical SMILES for (4aR,5S,8aS)-5-methyl-6-tri(propan-2-yl)silyloxy-4a,5,8,8a-tetrahydronaphthalene-1,4-dione is CC(C)[Si](OC1=CC[C@@H]2C(=O)C=CC(=O)[C@@H]2[C@@H]1C)(C(C)C)C(C)C.
What is the InChIKey of (4aR,5S,8aS)-5-methyl-6-tri(propan-2-yl)silyloxy-4a,5,8,8a-tetrahydronaphthalene-1,4-dione?
The InChIKey is YDZUKFWTQRUWSL-JXXFODFXSA-N. The full InChI is InChI=1S/C20H32O3Si/c1-12(2)24(13(3)4,14(5)6)23-19-11-8-16-17(21)9-10-18(22)20(16)15(19)7/h9-16,20H,8H2,1-7H3/t15-,16-,20-/m1/s1.
What are the key properties of (4aR,5S,8aS)-5-methyl-6-tri(propan-2-yl)silyloxy-4a,5,8,8a-tetrahydronaphthalene-1,4-dione?
(4aR,5S,8aS)-5-methyl-6-tri(propan-2-yl)silyloxy-4a,5,8,8a-tetrahydronaphthalene-1,4-dione has a molecular weight of 348.56 g/mol, XLogP of 5.04, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5S,8aS)-5-methyl-6-tri(propan-2-yl)silyloxy-4a,5,8,8a-tetrahydronaphthalene-1,4-dione is sourced from PubChem (CID 11739545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).