(3aR,7aS)-7a-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3,3-dimethyl-3a,4,6,7-tetrahydroinden-5-one

C20H36O2Si — CID 162786767

IUPAC(3aR,7aS)-7a-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3,3-dimethyl-3a,4,6,7-tetrahydroinden-5-one
SMILESCC1(C)C=C[C@]2(CCCO[Si](C)(C)C(C)(C)C)CCC(=O)C[C@H]12
InChIInChI=1S/C20H36O2Si/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/h12-13,17H,8-11,14-15H2,1-7H3/t17-,20+/m1/s1
InChIKeyCTGIIWCJQGKNAL-XLIONFOSSA-N
MW336.59 g/mol
LogP5.74
Rot. Bonds5

About (3aR,7aS)-7a-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3,3-dimethyl-3a,4,6,7-tetrahydroinden-5-one

(3aR,7aS)-7a-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3,3-dimethyl-3a,4,6,7-tetrahydroinden-5-one (PubChem CID 162786767) has the molecular formula C20H36O2Si and a molecular weight of 336.59 g/mol. Its IUPAC name is (3aR,7aS)-7a-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3,3-dimethyl-3a,4,6,7-tetrahydroinden-5-one.

Molecular Properties

Compound Name(3aR,7aS)-7a-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3,3-dimethyl-3a,4,6,7-tetrahydroinden-5-one
PubChem CID162786767
Molecular FormulaC20H36O2Si
Molecular Weight336.59 g/mol
Exact Mass336.25
IUPAC Name(3aR,7aS)-7a-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3,3-dimethyl-3a,4,6,7-tetrahydroinden-5-one
SMILESCC1(C)C=C[C@]2(CCCO[Si](C)(C)C(C)(C)C)CCC(=O)C[C@H]12
InChIInChI=1S/C20H36O2Si/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/h12-13,17H,8-11,14-15H2,1-7H3/t17-,20+/m1/s1
InChIKeyCTGIIWCJQGKNAL-XLIONFOSSA-N
XLogP5.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.59
LogP ≤ 55.74
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
cis-(2R,4R)-3,3-dimethyl-4-(3-methylbut-2-enyl)-2-[(1R)-2-methyl-1-tri(propan-2-yl)silyloxypropyl]cyclohexan-1-one
CID 11683250
3-[(E)-2-methyl-6-tri(propan-2-yl)silyloxyhex-1-enyl]-4-propan-2-ylcyclohexan-1-one
CID 15071506
(4aS,5S,9aS)-7-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-2-[tert-butyl(dimethyl)silyl]oxyethenyl]-1,2,3,4,4a,5,8,9a-octahydrobenzo[7]annulen-9-one
CID 16107352
(5aS,7aS,11aS,11bS)-4,4,8,8,11a-pentamethyl-5a,7a,9,10,11,11b-hexahydro-5H-benzo[g][3,2]benzoxasilepin-1-one
CID 23583616
(5R,6R,9R,10R)-6-methyl-9-propan-2-yl-10-triethylsilyloxyspiro[4.5]dec-7-en-4-one
CID 25022823
(5S,6S,9S,10S)-6-methyl-9-propan-2-yl-10-triethylsilyloxyspiro[4.5]dec-7-en-4-one
CID 44516379
1-[(3aR,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-2,3,7,7a-tetrahydro-1H-inden-3a-yl]ethanone
CID 71518304
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
(11aS)-4,4,8,8,11a-pentamethyl-5a,7a,9,10,11,11b-hexahydro-5H-benzo[g][3,2]benzoxasilepin-1-one
CID 134857013
(3aS,6S,7aS)-3a-methyl-6-prop-1-en-2-yl-7a-[tri(propan-2-yl)silyloxymethyl]-3,5,6,7-tetrahydroinden-4-one
CID 134945476
(1R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-1-methylspiro[5.5]undec-2-en-11-one
CID 135019696

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-7a-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3,3-dimethyl-3a,4,6,7-tetrahydroinden-5-one?
The IUPAC name of (3aR,7aS)-7a-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3,3-dimethyl-3a,4,6,7-tetrahydroinden-5-one (CID 162786767) is (3aR,7aS)-7a-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3,3-dimethyl-3a,4,6,7-tetrahydroinden-5-one.
What is the SMILES notation for (3aR,7aS)-7a-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3,3-dimethyl-3a,4,6,7-tetrahydroinden-5-one?
The canonical SMILES for (3aR,7aS)-7a-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3,3-dimethyl-3a,4,6,7-tetrahydroinden-5-one is CC1(C)C=C[C@]2(CCCO[Si](C)(C)C(C)(C)C)CCC(=O)C[C@H]12.
What is the InChIKey of (3aR,7aS)-7a-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3,3-dimethyl-3a,4,6,7-tetrahydroinden-5-one?
The InChIKey is CTGIIWCJQGKNAL-XLIONFOSSA-N. The full InChI is InChI=1S/C20H36O2Si/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/h12-13,17H,8-11,14-15H2,1-7H3/t17-,20+/m1/s1.
What are the key properties of (3aR,7aS)-7a-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3,3-dimethyl-3a,4,6,7-tetrahydroinden-5-one?
(3aR,7aS)-7a-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3,3-dimethyl-3a,4,6,7-tetrahydroinden-5-one has a molecular weight of 336.59 g/mol, XLogP of 5.74, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-7a-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3,3-dimethyl-3a,4,6,7-tetrahydroinden-5-one is sourced from PubChem (CID 162786767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).