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

C18H32O3Si — CID 162786852

IUPAC(2S,3aS,7aS)-7a-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-hydroxy-3,3-dimethyl-1,2,3a,4-tetrahydroinden-5-one
SMILESCC1(C)[C@H]2CC(=O)C=C[C@@]2(CO[Si](C)(C)C(C)(C)C)C[C@@H]1O
InChIInChI=1S/C18H32O3Si/c1-16(2,3)22(6,7)21-12-18-9-8-13(19)10-14(18)17(4,5)15(20)11-18/h8-9,14-15,20H,10-12H2,1-7H3/t14-,15+,18+/m1/s1
InChIKeyBGRFMRVVGSNJRM-VKJFTORMSA-N
MW324.54 g/mol
LogP3.93
Rot. Bonds3

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

(2S,3aS,7aS)-7a-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-hydroxy-3,3-dimethyl-1,2,3a,4-tetrahydroinden-5-one (PubChem CID 162786852) has the molecular formula C18H32O3Si and a molecular weight of 324.54 g/mol. Its IUPAC name is (2S,3aS,7aS)-7a-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-hydroxy-3,3-dimethyl-1,2,3a,4-tetrahydroinden-5-one.

Molecular Properties

Compound Name(2S,3aS,7aS)-7a-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-hydroxy-3,3-dimethyl-1,2,3a,4-tetrahydroinden-5-one
PubChem CID162786852
Molecular FormulaC18H32O3Si
Molecular Weight324.54 g/mol
Exact Mass324.21
IUPAC Name(2S,3aS,7aS)-7a-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-hydroxy-3,3-dimethyl-1,2,3a,4-tetrahydroinden-5-one
SMILESCC1(C)[C@H]2CC(=O)C=C[C@@]2(CO[Si](C)(C)C(C)(C)C)C[C@@H]1O
InChIInChI=1S/C18H32O3Si/c1-16(2,3)22(6,7)21-12-18-9-8-13(19)10-14(18)17(4,5)15(20)11-18/h8-9,14-15,20H,10-12H2,1-7H3/t14-,15+,18+/m1/s1
InChIKeyBGRFMRVVGSNJRM-VKJFTORMSA-N
XLogP3.93
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.54
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3aS,7aS)-7a-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-hydroxy-3,3-dimethyl-1,2,3a,4-tetrahydroinden-5-one?
The IUPAC name of (2S,3aS,7aS)-7a-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-hydroxy-3,3-dimethyl-1,2,3a,4-tetrahydroinden-5-one (CID 162786852) is (2S,3aS,7aS)-7a-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-hydroxy-3,3-dimethyl-1,2,3a,4-tetrahydroinden-5-one.
What is the SMILES notation for (2S,3aS,7aS)-7a-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-hydroxy-3,3-dimethyl-1,2,3a,4-tetrahydroinden-5-one?
The canonical SMILES for (2S,3aS,7aS)-7a-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-hydroxy-3,3-dimethyl-1,2,3a,4-tetrahydroinden-5-one is CC1(C)[C@H]2CC(=O)C=C[C@@]2(CO[Si](C)(C)C(C)(C)C)C[C@@H]1O.
What is the InChIKey of (2S,3aS,7aS)-7a-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-hydroxy-3,3-dimethyl-1,2,3a,4-tetrahydroinden-5-one?
The InChIKey is BGRFMRVVGSNJRM-VKJFTORMSA-N. The full InChI is InChI=1S/C18H32O3Si/c1-16(2,3)22(6,7)21-12-18-9-8-13(19)10-14(18)17(4,5)15(20)11-18/h8-9,14-15,20H,10-12H2,1-7H3/t14-,15+,18+/m1/s1.
What are the key properties of (2S,3aS,7aS)-7a-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-hydroxy-3,3-dimethyl-1,2,3a,4-tetrahydroinden-5-one?
(2S,3aS,7aS)-7a-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-hydroxy-3,3-dimethyl-1,2,3a,4-tetrahydroinden-5-one has a molecular weight of 324.54 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,7aS)-7a-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-hydroxy-3,3-dimethyl-1,2,3a,4-tetrahydroinden-5-one is sourced from PubChem (CID 162786852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).