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

C20H34O3Si — CID 162786870

IUPAC(1S,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-7a-[(3,3-dimethyloxiran-2-yl)methyl]-2,3,6,7-tetrahydro-1H-inden-5-one
SMILESCC1(C)OC1C[C@]12CCC(=O)C=C1CC[C@@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H34O3Si/c1-18(2,3)24(6,7)23-16-9-8-14-12-15(21)10-11-20(14,16)13-17-19(4,5)22-17/h12,16-17H,8-11,13H2,1-7H3/t16-,17?,20+/m0/s1
InChIKeyHXPSFQLOVRWIDK-YKBQRGLWSA-N
MW350.58 g/mol
LogP5.01
Rot. Bonds4

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

(1S,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-7a-[(3,3-dimethyloxiran-2-yl)methyl]-2,3,6,7-tetrahydro-1H-inden-5-one (PubChem CID 162786870) has the molecular formula C20H34O3Si and a molecular weight of 350.58 g/mol. Its IUPAC name is (1S,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-7a-[(3,3-dimethyloxiran-2-yl)methyl]-2,3,6,7-tetrahydro-1H-inden-5-one.

Molecular Properties

Compound Name(1S,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-7a-[(3,3-dimethyloxiran-2-yl)methyl]-2,3,6,7-tetrahydro-1H-inden-5-one
PubChem CID162786870
Molecular FormulaC20H34O3Si
Molecular Weight350.58 g/mol
Exact Mass350.23
IUPAC Name(1S,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-7a-[(3,3-dimethyloxiran-2-yl)methyl]-2,3,6,7-tetrahydro-1H-inden-5-one
SMILESCC1(C)OC1C[C@]12CCC(=O)C=C1CC[C@@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H34O3Si/c1-18(2,3)24(6,7)23-16-9-8-14-12-15(21)10-11-20(14,16)13-17-19(4,5)22-17/h12,16-17H,8-11,13H2,1-7H3/t16-,17?,20+/m0/s1
InChIKeyHXPSFQLOVRWIDK-YKBQRGLWSA-N
XLogP5.01
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.58
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-7a-[(3,3-dimethyloxiran-2-yl)methyl]-2,3,6,7-tetrahydro-1H-inden-5-one?
The IUPAC name of (1S,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-7a-[(3,3-dimethyloxiran-2-yl)methyl]-2,3,6,7-tetrahydro-1H-inden-5-one (CID 162786870) is (1S,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-7a-[(3,3-dimethyloxiran-2-yl)methyl]-2,3,6,7-tetrahydro-1H-inden-5-one.
What is the SMILES notation for (1S,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-7a-[(3,3-dimethyloxiran-2-yl)methyl]-2,3,6,7-tetrahydro-1H-inden-5-one?
The canonical SMILES for (1S,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-7a-[(3,3-dimethyloxiran-2-yl)methyl]-2,3,6,7-tetrahydro-1H-inden-5-one is CC1(C)OC1C[C@]12CCC(=O)C=C1CC[C@@H]2O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (1S,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-7a-[(3,3-dimethyloxiran-2-yl)methyl]-2,3,6,7-tetrahydro-1H-inden-5-one?
The InChIKey is HXPSFQLOVRWIDK-YKBQRGLWSA-N. The full InChI is InChI=1S/C20H34O3Si/c1-18(2,3)24(6,7)23-16-9-8-14-12-15(21)10-11-20(14,16)13-17-19(4,5)22-17/h12,16-17H,8-11,13H2,1-7H3/t16-,17?,20+/m0/s1.
What are the key properties of (1S,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-7a-[(3,3-dimethyloxiran-2-yl)methyl]-2,3,6,7-tetrahydro-1H-inden-5-one?
(1S,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-7a-[(3,3-dimethyloxiran-2-yl)methyl]-2,3,6,7-tetrahydro-1H-inden-5-one has a molecular weight of 350.58 g/mol, XLogP of 5.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-7a-[(3,3-dimethyloxiran-2-yl)methyl]-2,3,6,7-tetrahydro-1H-inden-5-one is sourced from PubChem (CID 162786870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).