(4aR,8R,8aR)-3,8,8a-trimethyl-6,8-bis(trimethylsilyloxy)-4a,5-dihydronaphthalene-1,4-dione

C19H32O4Si2 — CID 16749509

IUPAC(4aR,8R,8aR)-3,8,8a-trimethyl-6,8-bis(trimethylsilyloxy)-4a,5-dihydronaphthalene-1,4-dione
SMILESCC1=CC(=O)[C@]2(C)[C@@H](CC(O[Si](C)(C)C)=C[C@@]2(C)O[Si](C)(C)C)C1=O
InChIInChI=1S/C19H32O4Si2/c1-13-10-16(20)19(3)15(17(13)21)11-14(22-24(4,5)6)12-18(19,2)23-25(7,8)9/h10,12,15H,11H2,1-9H3/t15-,18+,19-/m0/s1
InChIKeyIKJYHIMBSQCQSK-IPELMVKDSA-N
MW380.63 g/mol
LogP4.46
Rot. Bonds4

About (4aR,8R,8aR)-3,8,8a-trimethyl-6,8-bis(trimethylsilyloxy)-4a,5-dihydronaphthalene-1,4-dione

(4aR,8R,8aR)-3,8,8a-trimethyl-6,8-bis(trimethylsilyloxy)-4a,5-dihydronaphthalene-1,4-dione (PubChem CID 16749509) has the molecular formula C19H32O4Si2 and a molecular weight of 380.63 g/mol. Its IUPAC name is (4aR,8R,8aR)-3,8,8a-trimethyl-6,8-bis(trimethylsilyloxy)-4a,5-dihydronaphthalene-1,4-dione.

Molecular Properties

Compound Name(4aR,8R,8aR)-3,8,8a-trimethyl-6,8-bis(trimethylsilyloxy)-4a,5-dihydronaphthalene-1,4-dione
PubChem CID16749509
Molecular FormulaC19H32O4Si2
Molecular Weight380.63 g/mol
Exact Mass380.18
IUPAC Name(4aR,8R,8aR)-3,8,8a-trimethyl-6,8-bis(trimethylsilyloxy)-4a,5-dihydronaphthalene-1,4-dione
SMILESCC1=CC(=O)[C@]2(C)[C@@H](CC(O[Si](C)(C)C)=C[C@@]2(C)O[Si](C)(C)C)C1=O
InChIInChI=1S/C19H32O4Si2/c1-13-10-16(20)19(3)15(17(13)21)11-14(22-24(4,5)6)12-18(19,2)23-25(7,8)9/h10,12,15H,11H2,1-9H3/t15-,18+,19-/m0/s1
InChIKeyIKJYHIMBSQCQSK-IPELMVKDSA-N
XLogP4.46
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.63
LogP ≤ 54.46
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 (4aR,8R,8aR)-3,8,8a-trimethyl-6,8-bis(trimethylsilyloxy)-4a,5-dihydronaphthalene-1,4-dione?
The IUPAC name of (4aR,8R,8aR)-3,8,8a-trimethyl-6,8-bis(trimethylsilyloxy)-4a,5-dihydronaphthalene-1,4-dione (CID 16749509) is (4aR,8R,8aR)-3,8,8a-trimethyl-6,8-bis(trimethylsilyloxy)-4a,5-dihydronaphthalene-1,4-dione.
What is the SMILES notation for (4aR,8R,8aR)-3,8,8a-trimethyl-6,8-bis(trimethylsilyloxy)-4a,5-dihydronaphthalene-1,4-dione?
The canonical SMILES for (4aR,8R,8aR)-3,8,8a-trimethyl-6,8-bis(trimethylsilyloxy)-4a,5-dihydronaphthalene-1,4-dione is CC1=CC(=O)[C@]2(C)[C@@H](CC(O[Si](C)(C)C)=C[C@@]2(C)O[Si](C)(C)C)C1=O.
What is the InChIKey of (4aR,8R,8aR)-3,8,8a-trimethyl-6,8-bis(trimethylsilyloxy)-4a,5-dihydronaphthalene-1,4-dione?
The InChIKey is IKJYHIMBSQCQSK-IPELMVKDSA-N. The full InChI is InChI=1S/C19H32O4Si2/c1-13-10-16(20)19(3)15(17(13)21)11-14(22-24(4,5)6)12-18(19,2)23-25(7,8)9/h10,12,15H,11H2,1-9H3/t15-,18+,19-/m0/s1.
What are the key properties of (4aR,8R,8aR)-3,8,8a-trimethyl-6,8-bis(trimethylsilyloxy)-4a,5-dihydronaphthalene-1,4-dione?
(4aR,8R,8aR)-3,8,8a-trimethyl-6,8-bis(trimethylsilyloxy)-4a,5-dihydronaphthalene-1,4-dione has a molecular weight of 380.63 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8R,8aR)-3,8,8a-trimethyl-6,8-bis(trimethylsilyloxy)-4a,5-dihydronaphthalene-1,4-dione is sourced from PubChem (CID 16749509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).