(4aS,8aS)-4a-acetyl-7-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-2,2-dimethyl-3,5,8,8a-tetrahydrochromen-4-one

C20H34O5Si — CID 134889300

IUPAC(4aS,8aS)-4a-acetyl-7-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-2,2-dimethyl-3,5,8,8a-tetrahydrochromen-4-one
SMILESCOC1C=C(O[Si](C)(C)C(C)(C)C)C[C@@H]2OC(C)(C)CC(=O)[C@]12C(C)=O
InChIInChI=1S/C20H34O5Si/c1-13(21)20-15(22)12-19(5,6)24-17(20)11-14(10-16(20)23-7)25-26(8,9)18(2,3)4/h10,16-17H,11-12H2,1-9H3/t16?,17-,20+/m0/s1
InChIKeyFSPUQBSNPWKCNV-KKOVZHJLSA-N
MW382.57 g/mol
LogP4.02
Rot. Bonds4

About (4aS,8aS)-4a-acetyl-7-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-2,2-dimethyl-3,5,8,8a-tetrahydrochromen-4-one

(4aS,8aS)-4a-acetyl-7-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-2,2-dimethyl-3,5,8,8a-tetrahydrochromen-4-one (PubChem CID 134889300) has the molecular formula C20H34O5Si and a molecular weight of 382.57 g/mol. Its IUPAC name is (4aS,8aS)-4a-acetyl-7-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-2,2-dimethyl-3,5,8,8a-tetrahydrochromen-4-one.

Molecular Properties

Compound Name(4aS,8aS)-4a-acetyl-7-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-2,2-dimethyl-3,5,8,8a-tetrahydrochromen-4-one
PubChem CID134889300
Molecular FormulaC20H34O5Si
Molecular Weight382.57 g/mol
Exact Mass382.22
IUPAC Name(4aS,8aS)-4a-acetyl-7-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-2,2-dimethyl-3,5,8,8a-tetrahydrochromen-4-one
SMILESCOC1C=C(O[Si](C)(C)C(C)(C)C)C[C@@H]2OC(C)(C)CC(=O)[C@]12C(C)=O
InChIInChI=1S/C20H34O5Si/c1-13(21)20-15(22)12-19(5,6)24-17(20)11-14(10-16(20)23-7)25-26(8,9)18(2,3)4/h10,16-17H,11-12H2,1-9H3/t16?,17-,20+/m0/s1
InChIKeyFSPUQBSNPWKCNV-KKOVZHJLSA-N
XLogP4.02
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.57
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-4a-acetyl-7-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-2,2-dimethyl-3,5,8,8a-tetrahydrochromen-4-one?
The IUPAC name of (4aS,8aS)-4a-acetyl-7-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-2,2-dimethyl-3,5,8,8a-tetrahydrochromen-4-one (CID 134889300) is (4aS,8aS)-4a-acetyl-7-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-2,2-dimethyl-3,5,8,8a-tetrahydrochromen-4-one.
What is the SMILES notation for (4aS,8aS)-4a-acetyl-7-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-2,2-dimethyl-3,5,8,8a-tetrahydrochromen-4-one?
The canonical SMILES for (4aS,8aS)-4a-acetyl-7-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-2,2-dimethyl-3,5,8,8a-tetrahydrochromen-4-one is COC1C=C(O[Si](C)(C)C(C)(C)C)C[C@@H]2OC(C)(C)CC(=O)[C@]12C(C)=O.
What is the InChIKey of (4aS,8aS)-4a-acetyl-7-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-2,2-dimethyl-3,5,8,8a-tetrahydrochromen-4-one?
The InChIKey is FSPUQBSNPWKCNV-KKOVZHJLSA-N. The full InChI is InChI=1S/C20H34O5Si/c1-13(21)20-15(22)12-19(5,6)24-17(20)11-14(10-16(20)23-7)25-26(8,9)18(2,3)4/h10,16-17H,11-12H2,1-9H3/t16?,17-,20+/m0/s1.
What are the key properties of (4aS,8aS)-4a-acetyl-7-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-2,2-dimethyl-3,5,8,8a-tetrahydrochromen-4-one?
(4aS,8aS)-4a-acetyl-7-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-2,2-dimethyl-3,5,8,8a-tetrahydrochromen-4-one has a molecular weight of 382.57 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-4a-acetyl-7-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-2,2-dimethyl-3,5,8,8a-tetrahydrochromen-4-one is sourced from PubChem (CID 134889300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).