(3aS,7aR)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,7a-dimethyl-2,3,4,5-tetrahydroinden-1-one

C18H32O2Si — CID 11130650

IUPAC(3aS,7aR)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,7a-dimethyl-2,3,4,5-tetrahydroinden-1-one
SMILESCC1=C[C@@]2(C)C(=O)CC[C@@]2(CO[Si](C)(C)C(C)(C)C)CC1
InChIInChI=1S/C18H32O2Si/c1-14-8-10-18(11-9-15(19)17(18,5)12-14)13-20-21(6,7)16(2,3)4/h12H,8-11,13H2,1-7H3/t17-,18+/m0/s1
InChIKeyJJHARIXCWQGXDN-ZWKOTPCHSA-N
MW308.54 g/mol
LogP5.10
Rot. Bonds3

About (3aS,7aR)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,7a-dimethyl-2,3,4,5-tetrahydroinden-1-one

(3aS,7aR)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,7a-dimethyl-2,3,4,5-tetrahydroinden-1-one (PubChem CID 11130650) has the molecular formula C18H32O2Si and a molecular weight of 308.54 g/mol. Its IUPAC name is (3aS,7aR)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,7a-dimethyl-2,3,4,5-tetrahydroinden-1-one.

Molecular Properties

Compound Name(3aS,7aR)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,7a-dimethyl-2,3,4,5-tetrahydroinden-1-one
PubChem CID11130650
Molecular FormulaC18H32O2Si
Molecular Weight308.54 g/mol
Exact Mass308.22
IUPAC Name(3aS,7aR)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,7a-dimethyl-2,3,4,5-tetrahydroinden-1-one
SMILESCC1=C[C@@]2(C)C(=O)CC[C@@]2(CO[Si](C)(C)C(C)(C)C)CC1
InChIInChI=1S/C18H32O2Si/c1-14-8-10-18(11-9-15(19)17(18,5)12-14)13-20-21(6,7)16(2,3)4/h12H,8-11,13H2,1-7H3/t17-,18+/m0/s1
InChIKeyJJHARIXCWQGXDN-ZWKOTPCHSA-N
XLogP5.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.54
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3aS,7aR)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,7a-dimethyl-2,3,4,5-tetrahydroinden-1-one with MolForge

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Launch Full Analysis

Related Compounds

ethyl (1R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2-oxocyclohex-3-ene-1-carboxylate
CID 57326931
[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]methanol
CID 59000904
methyl [1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]methanesulfonate
CID 175541314
(4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2-propan-2-ylcyclopent-2-en-1-one
CID 14136544
(2aR,7aS)-7a-[[tert-butyl(dimethyl)silyl]oxymethyl]-2a-methyl-2,7-dihydrocyclobuta[a]inden-1-one
CID 11666836
tert-butyl-[[3-[[tert-butyl(dimethyl)silyl]oxymethyl]thiolan-3-yl]methoxy]-dimethylsilane
CID 11710579
[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl] formate
CID 88528246
methyl (2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxopyrrolidine-2-carboxylate
CID 11694918
4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylpyrrolidin-2-one
CID 153401151
1,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-2,4-dichloro-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 172628559
3-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopent-2-en-1-one
CID 15649271
2-but-3-enyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexane-1,3-dione
CID 101240480

Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,7a-dimethyl-2,3,4,5-tetrahydroinden-1-one?
The IUPAC name of (3aS,7aR)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,7a-dimethyl-2,3,4,5-tetrahydroinden-1-one (CID 11130650) is (3aS,7aR)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,7a-dimethyl-2,3,4,5-tetrahydroinden-1-one.
What is the SMILES notation for (3aS,7aR)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,7a-dimethyl-2,3,4,5-tetrahydroinden-1-one?
The canonical SMILES for (3aS,7aR)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,7a-dimethyl-2,3,4,5-tetrahydroinden-1-one is CC1=C[C@@]2(C)C(=O)CC[C@@]2(CO[Si](C)(C)C(C)(C)C)CC1.
What is the InChIKey of (3aS,7aR)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,7a-dimethyl-2,3,4,5-tetrahydroinden-1-one?
The InChIKey is JJHARIXCWQGXDN-ZWKOTPCHSA-N. The full InChI is InChI=1S/C18H32O2Si/c1-14-8-10-18(11-9-15(19)17(18,5)12-14)13-20-21(6,7)16(2,3)4/h12H,8-11,13H2,1-7H3/t17-,18+/m0/s1.
What are the key properties of (3aS,7aR)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,7a-dimethyl-2,3,4,5-tetrahydroinden-1-one?
(3aS,7aR)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,7a-dimethyl-2,3,4,5-tetrahydroinden-1-one has a molecular weight of 308.54 g/mol, XLogP of 5.10, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,7a-dimethyl-2,3,4,5-tetrahydroinden-1-one is sourced from PubChem (CID 11130650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).