(3aR,7aR)-7a-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3,3-dimethyl-3a,4-dihydroinden-5-one

C20H34O2Si — CID 162786861

IUPAC(3aR,7aR)-7a-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3,3-dimethyl-3a,4-dihydroinden-5-one
SMILESCC1(C)C=C[C@]2(CCCO[Si](C)(C)C(C)(C)C)C=CC(=O)C[C@H]12
InChIInChI=1S/C20H34O2Si/c1-18(2,3)23(6,7)22-14-8-10-20-11-9-16(21)15-17(20)19(4,5)12-13-20/h9,11-13,17H,8,10,14-15H2,1-7H3/t17-,20+/m1/s1
InChIKeyXVUNUHBDWNOASM-XLIONFOSSA-N
MW334.58 g/mol
LogP5.52
Rot. Bonds5

About (3aR,7aR)-7a-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3,3-dimethyl-3a,4-dihydroinden-5-one

(3aR,7aR)-7a-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3,3-dimethyl-3a,4-dihydroinden-5-one (PubChem CID 162786861) has the molecular formula C20H34O2Si and a molecular weight of 334.58 g/mol. Its IUPAC name is (3aR,7aR)-7a-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3,3-dimethyl-3a,4-dihydroinden-5-one.

Molecular Properties

Compound Name(3aR,7aR)-7a-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3,3-dimethyl-3a,4-dihydroinden-5-one
PubChem CID162786861
Molecular FormulaC20H34O2Si
Molecular Weight334.58 g/mol
Exact Mass334.23
IUPAC Name(3aR,7aR)-7a-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3,3-dimethyl-3a,4-dihydroinden-5-one
SMILESCC1(C)C=C[C@]2(CCCO[Si](C)(C)C(C)(C)C)C=CC(=O)C[C@H]12
InChIInChI=1S/C20H34O2Si/c1-18(2,3)23(6,7)22-14-8-10-20-11-9-16(21)15-17(20)19(4,5)12-13-20/h9,11-13,17H,8,10,14-15H2,1-7H3/t17-,20+/m1/s1
InChIKeyXVUNUHBDWNOASM-XLIONFOSSA-N
XLogP5.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.58
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1S,5R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-methyl-4-propan-2-ylspiro[4.5]deca-3,8-dien-10-one
CID 127041220
(1S,5R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-(hydroxymethyl)spiro[4.5]deca-3,9-dien-8-one
CID 127041222
1-[(1R,2S,3S,4S)-3-[2-tri(propan-2-yl)silyloxyethyl]-2-bicyclo[2.2.1]hept-5-enyl]prop-2-en-1-one
CID 11703011
3-[4-[Tert-butyl(dimethyl)silyl]oxy-2-ethylbutyl]cyclopent-2-en-1-one
CID 49793347
1-[(3aR,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-2,3,7,7a-tetrahydro-1H-inden-3a-yl]ethanone
CID 71518304
(3aS,7R,7aR)-3a-methyl-3-methylidene-7-[tri(propan-2-yl)silyloxymethyl]-1,2,7,7a-tetrahydroinden-4-one
CID 101777851
(6R)-3-[tert-butyl(dimethyl)silyl]oxy-1,5,5-trimethylspiro[5.5]undeca-1,10-dien-9-one
CID 101792046
1-[(3aS,4R,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-4,7a-dimethyl-2,3,4,7-tetrahydro-1H-inden-3a-yl]ethanone
CID 102511326
(6R)-7-[(E,1R,3S)-3-ethenyl-1-methoxy-3-methyl-4-trimethylsilyloxyhex-4-enyl]-6,7-dimethyl-3,4,5,6-tetrahydro-2H-inden-1-one
CID 134844249
7-[(Z,1R,3S)-3-ethenyl-1-methoxy-3-methyl-4-trimethylsilyloxyhex-4-enyl]-6,7-dimethyl-3,4,5,6-tetrahydro-2H-inden-1-one
CID 134844553
(3S,8S,9S,12R)-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-1,9,12-trimethyl-4-prop-2-enoyltricyclo[6.3.1.03,9]dodec-4-en-2-one
CID 134848607
(4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethyl-6-(3-oxobutyl)cyclohex-2-en-1-one
CID 134961705

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-7a-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3,3-dimethyl-3a,4-dihydroinden-5-one?
The IUPAC name of (3aR,7aR)-7a-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3,3-dimethyl-3a,4-dihydroinden-5-one (CID 162786861) is (3aR,7aR)-7a-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3,3-dimethyl-3a,4-dihydroinden-5-one.
What is the SMILES notation for (3aR,7aR)-7a-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3,3-dimethyl-3a,4-dihydroinden-5-one?
The canonical SMILES for (3aR,7aR)-7a-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3,3-dimethyl-3a,4-dihydroinden-5-one is CC1(C)C=C[C@]2(CCCO[Si](C)(C)C(C)(C)C)C=CC(=O)C[C@H]12.
What is the InChIKey of (3aR,7aR)-7a-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3,3-dimethyl-3a,4-dihydroinden-5-one?
The InChIKey is XVUNUHBDWNOASM-XLIONFOSSA-N. The full InChI is InChI=1S/C20H34O2Si/c1-18(2,3)23(6,7)22-14-8-10-20-11-9-16(21)15-17(20)19(4,5)12-13-20/h9,11-13,17H,8,10,14-15H2,1-7H3/t17-,20+/m1/s1.
What are the key properties of (3aR,7aR)-7a-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3,3-dimethyl-3a,4-dihydroinden-5-one?
(3aR,7aR)-7a-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3,3-dimethyl-3a,4-dihydroinden-5-one has a molecular weight of 334.58 g/mol, XLogP of 5.52, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-7a-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3,3-dimethyl-3a,4-dihydroinden-5-one is sourced from PubChem (CID 162786861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).