(1S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2,3,6,7-tetrahydro-1H-inden-5-one

C22H38O4Si — CID 58379391

IUPAC(1S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2,3,6,7-tetrahydro-1H-inden-5-one
SMILESCC1(CCC2=C3CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@]3(C)CCC2=O)OCCO1
InChIInChI=1S/C22H38O4Si/c1-20(2,3)27(6,7)26-19-9-8-17-16(18(23)11-12-21(17,19)4)10-13-22(5)24-14-15-25-22/h19H,8-15H2,1-7H3/t19-,21-/m0/s1
InChIKeySSJLXYMZQAFMFT-FPOVZHCZSA-N
MW394.63 g/mol
LogP5.38
Rot. Bonds5

About (1S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2,3,6,7-tetrahydro-1H-inden-5-one

(1S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2,3,6,7-tetrahydro-1H-inden-5-one (PubChem CID 58379391) has the molecular formula C22H38O4Si and a molecular weight of 394.63 g/mol. Its IUPAC name is (1S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2,3,6,7-tetrahydro-1H-inden-5-one.

Molecular Properties

Compound Name(1S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2,3,6,7-tetrahydro-1H-inden-5-one
PubChem CID58379391
Molecular FormulaC22H38O4Si
Molecular Weight394.63 g/mol
Exact Mass394.25
IUPAC Name(1S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2,3,6,7-tetrahydro-1H-inden-5-one
SMILESCC1(CCC2=C3CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@]3(C)CCC2=O)OCCO1
InChIInChI=1S/C22H38O4Si/c1-20(2,3)27(6,7)26-19-9-8-17-16(18(23)11-12-21(17,19)4)10-13-22(5)24-14-15-25-22/h19H,8-15H2,1-7H3/t19-,21-/m0/s1
InChIKeySSJLXYMZQAFMFT-FPOVZHCZSA-N
XLogP5.38
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.63
LogP ≤ 55.38
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 (1S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2,3,6,7-tetrahydro-1H-inden-5-one?
The IUPAC name of (1S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2,3,6,7-tetrahydro-1H-inden-5-one (CID 58379391) is (1S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2,3,6,7-tetrahydro-1H-inden-5-one.
What is the SMILES notation for (1S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2,3,6,7-tetrahydro-1H-inden-5-one?
The canonical SMILES for (1S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2,3,6,7-tetrahydro-1H-inden-5-one is CC1(CCC2=C3CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@]3(C)CCC2=O)OCCO1.
What is the InChIKey of (1S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2,3,6,7-tetrahydro-1H-inden-5-one?
The InChIKey is SSJLXYMZQAFMFT-FPOVZHCZSA-N. The full InChI is InChI=1S/C22H38O4Si/c1-20(2,3)27(6,7)26-19-9-8-17-16(18(23)11-12-21(17,19)4)10-13-22(5)24-14-15-25-22/h19H,8-15H2,1-7H3/t19-,21-/m0/s1.
What are the key properties of (1S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2,3,6,7-tetrahydro-1H-inden-5-one?
(1S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2,3,6,7-tetrahydro-1H-inden-5-one has a molecular weight of 394.63 g/mol, XLogP of 5.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2,3,6,7-tetrahydro-1H-inden-5-one is sourced from PubChem (CID 58379391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).