(3S,3aR,5S,6R,7aS)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dihydroxy-2,3,3a,4,5,6,7,7a-octahydroinden-1-one

C15H28O4Si — CID 11558490

IUPAC(3S,3aR,5S,6R,7aS)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dihydroxy-2,3,3a,4,5,6,7,7a-octahydroinden-1-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CC(=O)[C@H]2C[C@@H](O)[C@@H](O)C[C@@H]12
InChIInChI=1S/C15H28O4Si/c1-15(2,3)20(4,5)19-14-8-11(16)9-6-12(17)13(18)7-10(9)14/h9-10,12-14,17-18H,6-8H2,1-5H3/t9-,10+,12+,13-,14-/m0/s1
InChIKeySHBFFNSHLSGFQQ-MYALOSSISA-N
MW300.47 g/mol
LogP2.10
Rot. Bonds2

About (3S,3aR,5S,6R,7aS)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dihydroxy-2,3,3a,4,5,6,7,7a-octahydroinden-1-one

(3S,3aR,5S,6R,7aS)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dihydroxy-2,3,3a,4,5,6,7,7a-octahydroinden-1-one (PubChem CID 11558490) has the molecular formula C15H28O4Si and a molecular weight of 300.47 g/mol. Its IUPAC name is (3S,3aR,5S,6R,7aS)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dihydroxy-2,3,3a,4,5,6,7,7a-octahydroinden-1-one.

Molecular Properties

Compound Name(3S,3aR,5S,6R,7aS)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dihydroxy-2,3,3a,4,5,6,7,7a-octahydroinden-1-one
PubChem CID11558490
Molecular FormulaC15H28O4Si
Molecular Weight300.47 g/mol
Exact Mass300.18
IUPAC Name(3S,3aR,5S,6R,7aS)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dihydroxy-2,3,3a,4,5,6,7,7a-octahydroinden-1-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CC(=O)[C@H]2C[C@@H](O)[C@@H](O)C[C@@H]12
InChIInChI=1S/C15H28O4Si/c1-15(2,3)20(4,5)19-14-8-11(16)9-6-12(17)13(18)7-10(9)14/h9-10,12-14,17-18H,6-8H2,1-5H3/t9-,10+,12+,13-,14-/m0/s1
InChIKeySHBFFNSHLSGFQQ-MYALOSSISA-N
XLogP2.10
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.47
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S,3aR,5S,6R,7aS)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dihydroxy-2,3,3a,4,5,6,7,7a-octahydroinden-1-one with MolForge

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Launch Full Analysis

Related Compounds

(1R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-6,7-dimethylbicyclo[3.2.1]octan-2-one
CID 102300600
(1S,2S,4S,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexane-1,2-diol
CID 101111315
3-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclobutan-1-one
CID 14034886
(2S,3S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxycyclohexan-1-one
CID 11288440
methyl (1R,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-oxocyclopentane-1-carboxylate
CID 11140705
(5S,6S,6aR)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5,6,6a-tetrahydro-1H-pentalen-2-one
CID 10643655
(1S,2S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-oxocyclopentane-1-carbaldehyde
CID 11149544
(2S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one
CID 124639963
3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxycyclohexan-1-one;3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-trimethylsilyloxycyclohexan-1-one;tetramethylsilane
CID 91070116
cis-(3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxycyclohexan-1-one
CID 11096852
3-[2-[tert-butyl(dimethyl)silyl]oxy-4-oxocyclopentyl]-2-methylprop-2-enal
CID 139608774
(4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohex-2-en-1-one
CID 11100395

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,5S,6R,7aS)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dihydroxy-2,3,3a,4,5,6,7,7a-octahydroinden-1-one?
The IUPAC name of (3S,3aR,5S,6R,7aS)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dihydroxy-2,3,3a,4,5,6,7,7a-octahydroinden-1-one (CID 11558490) is (3S,3aR,5S,6R,7aS)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dihydroxy-2,3,3a,4,5,6,7,7a-octahydroinden-1-one.
What is the SMILES notation for (3S,3aR,5S,6R,7aS)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dihydroxy-2,3,3a,4,5,6,7,7a-octahydroinden-1-one?
The canonical SMILES for (3S,3aR,5S,6R,7aS)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dihydroxy-2,3,3a,4,5,6,7,7a-octahydroinden-1-one is CC(C)(C)[Si](C)(C)O[C@H]1CC(=O)[C@H]2C[C@@H](O)[C@@H](O)C[C@@H]12.
What is the InChIKey of (3S,3aR,5S,6R,7aS)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dihydroxy-2,3,3a,4,5,6,7,7a-octahydroinden-1-one?
The InChIKey is SHBFFNSHLSGFQQ-MYALOSSISA-N. The full InChI is InChI=1S/C15H28O4Si/c1-15(2,3)20(4,5)19-14-8-11(16)9-6-12(17)13(18)7-10(9)14/h9-10,12-14,17-18H,6-8H2,1-5H3/t9-,10+,12+,13-,14-/m0/s1.
What are the key properties of (3S,3aR,5S,6R,7aS)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dihydroxy-2,3,3a,4,5,6,7,7a-octahydroinden-1-one?
(3S,3aR,5S,6R,7aS)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dihydroxy-2,3,3a,4,5,6,7,7a-octahydroinden-1-one has a molecular weight of 300.47 g/mol, XLogP of 2.10, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,5S,6R,7aS)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dihydroxy-2,3,3a,4,5,6,7,7a-octahydroinden-1-one is sourced from PubChem (CID 11558490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).