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

C29H38O2Si — CID 10072268

IUPAC(1S,3S,7aS)-1-[tert-butyl(diphenyl)silyl]oxy-7a-methyl-3-propan-2-yl-2,3,6,7-tetrahydro-1H-inden-5-one
SMILESCC(C)[C@@H]1C[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@]2(C)CCC(=O)C=C12
InChIInChI=1S/C29H38O2Si/c1-21(2)25-20-27(29(6)18-17-22(30)19-26(25)29)31-32(28(3,4)5,23-13-9-7-10-14-23)24-15-11-8-12-16-24/h7-16,19,21,25,27H,17-18,20H2,1-6H3/t25-,27-,29-/m0/s1
InChIKeyWOXIWQLHWXRSJU-RWPDHJIBSA-N
MW446.71 g/mol
LogP5.90
Rot. Bonds5

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

(1S,3S,7aS)-1-[tert-butyl(diphenyl)silyl]oxy-7a-methyl-3-propan-2-yl-2,3,6,7-tetrahydro-1H-inden-5-one (PubChem CID 10072268) has the molecular formula C29H38O2Si and a molecular weight of 446.71 g/mol. Its IUPAC name is (1S,3S,7aS)-1-[tert-butyl(diphenyl)silyl]oxy-7a-methyl-3-propan-2-yl-2,3,6,7-tetrahydro-1H-inden-5-one.

Molecular Properties

Compound Name(1S,3S,7aS)-1-[tert-butyl(diphenyl)silyl]oxy-7a-methyl-3-propan-2-yl-2,3,6,7-tetrahydro-1H-inden-5-one
PubChem CID10072268
Molecular FormulaC29H38O2Si
Molecular Weight446.71 g/mol
Exact Mass446.26
IUPAC Name(1S,3S,7aS)-1-[tert-butyl(diphenyl)silyl]oxy-7a-methyl-3-propan-2-yl-2,3,6,7-tetrahydro-1H-inden-5-one
SMILESCC(C)[C@@H]1C[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@]2(C)CCC(=O)C=C12
InChIInChI=1S/C29H38O2Si/c1-21(2)25-20-27(29(6)18-17-22(30)19-26(25)29)31-32(28(3,4)5,23-13-9-7-10-14-23)24-15-11-8-12-16-24/h7-16,19,21,25,27H,17-18,20H2,1-6H3/t25-,27-,29-/m0/s1
InChIKeyWOXIWQLHWXRSJU-RWPDHJIBSA-N
XLogP5.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.71
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(5R,9R)-9-[tert-butyl(diphenyl)silyl]oxyspiro[4.4]nonan-4-one
CID 10453157
(5R,10R)-10-[tert-butyl(diphenyl)silyl]oxyspiro[4.5]decan-4-one
CID 10250796
(6S,6aS)-6-[tert-butyl(diphenyl)silyl]oxy-6a-methyl-5,6-dihydro-4H-cyclopenta[b]furan-2-one
CID 152599118
(3aR,4R,7aS)-4-[tert-butyl(diphenyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one
CID 11373147
tert-butyl-[(3R)-2,2-dimethyloxolan-3-yl]oxy-diphenylsilane
CID 125472963
3-bicyclo[3.1.0]hexanyloxy-tert-butyl-diphenylsilane
CID 154401251
(1S,2R,4S,5S)-2-[tert-butyl(diphenyl)silyl]oxy-5-ethenyl-4-methyl-8-oxabicyclo[3.2.1]octan-1-ol
CID 134998398
(4aR,5R,6S,8S)-8-bromo-6-[tert-butyl(dimethyl)silyl]oxy-4a,5-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 10905169
1-[(1R,3aR,4R,7aS)-4-[tert-butyl(diphenyl)silyl]oxy-3a-methyl-7-methylidene-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl]-2-methylpropan-2-ol
CID 177437086
3-[tert-butyl(diphenyl)silyl]oxycyclobutan-1-ol
CID 59414974
(3-bromocyclobutyl)oxy-tert-butyl-diphenylsilane
CID 142577121
(7R)-7-[tert-butyl(diphenyl)silyl]oxy-1,4-dioxaspiro[4.5]decan-8-one
CID 67092775

Frequently Asked Questions

What is the IUPAC name of (1S,3S,7aS)-1-[tert-butyl(diphenyl)silyl]oxy-7a-methyl-3-propan-2-yl-2,3,6,7-tetrahydro-1H-inden-5-one?
The IUPAC name of (1S,3S,7aS)-1-[tert-butyl(diphenyl)silyl]oxy-7a-methyl-3-propan-2-yl-2,3,6,7-tetrahydro-1H-inden-5-one (CID 10072268) is (1S,3S,7aS)-1-[tert-butyl(diphenyl)silyl]oxy-7a-methyl-3-propan-2-yl-2,3,6,7-tetrahydro-1H-inden-5-one.
What is the SMILES notation for (1S,3S,7aS)-1-[tert-butyl(diphenyl)silyl]oxy-7a-methyl-3-propan-2-yl-2,3,6,7-tetrahydro-1H-inden-5-one?
The canonical SMILES for (1S,3S,7aS)-1-[tert-butyl(diphenyl)silyl]oxy-7a-methyl-3-propan-2-yl-2,3,6,7-tetrahydro-1H-inden-5-one is CC(C)[C@@H]1C[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@]2(C)CCC(=O)C=C12.
What is the InChIKey of (1S,3S,7aS)-1-[tert-butyl(diphenyl)silyl]oxy-7a-methyl-3-propan-2-yl-2,3,6,7-tetrahydro-1H-inden-5-one?
The InChIKey is WOXIWQLHWXRSJU-RWPDHJIBSA-N. The full InChI is InChI=1S/C29H38O2Si/c1-21(2)25-20-27(29(6)18-17-22(30)19-26(25)29)31-32(28(3,4)5,23-13-9-7-10-14-23)24-15-11-8-12-16-24/h7-16,19,21,25,27H,17-18,20H2,1-6H3/t25-,27-,29-/m0/s1.
What are the key properties of (1S,3S,7aS)-1-[tert-butyl(diphenyl)silyl]oxy-7a-methyl-3-propan-2-yl-2,3,6,7-tetrahydro-1H-inden-5-one?
(1S,3S,7aS)-1-[tert-butyl(diphenyl)silyl]oxy-7a-methyl-3-propan-2-yl-2,3,6,7-tetrahydro-1H-inden-5-one has a molecular weight of 446.71 g/mol, XLogP of 5.90, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,7aS)-1-[tert-butyl(diphenyl)silyl]oxy-7a-methyl-3-propan-2-yl-2,3,6,7-tetrahydro-1H-inden-5-one is sourced from PubChem (CID 10072268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).