(1S,5R,8R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-hydroxy-8-methyl-4-propan-2-ylspiro[4.5]deca-3,9-dien-2-one

C21H36O3Si — CID 127041838

IUPAC(1S,5R,8R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-hydroxy-8-methyl-4-propan-2-ylspiro[4.5]deca-3,9-dien-2-one
SMILESCC(C)C1=CC(=O)[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]12C=C[C@](C)(O)CC2
InChIInChI=1S/C21H36O3Si/c1-15(2)16-13-18(22)17(14-24-25(7,8)19(3,4)5)21(16)11-9-20(6,23)10-12-21/h9,11,13,15,17,23H,10,12,14H2,1-8H3/t17-,20-,21+/m0/s1
InChIKeyPQTHMEBRSAXTAA-DZFGPLHGSA-N
MW364.60 g/mol
LogP4.88
Rot. Bonds4

About (1S,5R,8R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-hydroxy-8-methyl-4-propan-2-ylspiro[4.5]deca-3,9-dien-2-one

(1S,5R,8R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-hydroxy-8-methyl-4-propan-2-ylspiro[4.5]deca-3,9-dien-2-one (PubChem CID 127041838) has the molecular formula C21H36O3Si and a molecular weight of 364.60 g/mol. Its IUPAC name is (1S,5R,8R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-hydroxy-8-methyl-4-propan-2-ylspiro[4.5]deca-3,9-dien-2-one.

Molecular Properties

Compound Name(1S,5R,8R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-hydroxy-8-methyl-4-propan-2-ylspiro[4.5]deca-3,9-dien-2-one
PubChem CID127041838
Molecular FormulaC21H36O3Si
Molecular Weight364.60 g/mol
Exact Mass364.24
IUPAC Name(1S,5R,8R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-hydroxy-8-methyl-4-propan-2-ylspiro[4.5]deca-3,9-dien-2-one
SMILESCC(C)C1=CC(=O)[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]12C=C[C@](C)(O)CC2
InChIInChI=1S/C21H36O3Si/c1-15(2)16-13-18(22)17(14-24-25(7,8)19(3,4)5)21(16)11-9-20(6,23)10-12-21/h9,11,13,15,17,23H,10,12,14H2,1-8H3/t17-,20-,21+/m0/s1
InChIKeyPQTHMEBRSAXTAA-DZFGPLHGSA-N
XLogP4.88
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.60
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,5R,8R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-hydroxy-8-methyl-4-propan-2-ylspiro[4.5]deca-3,9-dien-2-one?
The IUPAC name of (1S,5R,8R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-hydroxy-8-methyl-4-propan-2-ylspiro[4.5]deca-3,9-dien-2-one (CID 127041838) is (1S,5R,8R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-hydroxy-8-methyl-4-propan-2-ylspiro[4.5]deca-3,9-dien-2-one.
What is the SMILES notation for (1S,5R,8R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-hydroxy-8-methyl-4-propan-2-ylspiro[4.5]deca-3,9-dien-2-one?
The canonical SMILES for (1S,5R,8R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-hydroxy-8-methyl-4-propan-2-ylspiro[4.5]deca-3,9-dien-2-one is CC(C)C1=CC(=O)[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]12C=C[C@](C)(O)CC2.
What is the InChIKey of (1S,5R,8R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-hydroxy-8-methyl-4-propan-2-ylspiro[4.5]deca-3,9-dien-2-one?
The InChIKey is PQTHMEBRSAXTAA-DZFGPLHGSA-N. The full InChI is InChI=1S/C21H36O3Si/c1-15(2)16-13-18(22)17(14-24-25(7,8)19(3,4)5)21(16)11-9-20(6,23)10-12-21/h9,11,13,15,17,23H,10,12,14H2,1-8H3/t17-,20-,21+/m0/s1.
What are the key properties of (1S,5R,8R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-hydroxy-8-methyl-4-propan-2-ylspiro[4.5]deca-3,9-dien-2-one?
(1S,5R,8R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-hydroxy-8-methyl-4-propan-2-ylspiro[4.5]deca-3,9-dien-2-one has a molecular weight of 364.60 g/mol, XLogP of 4.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,8R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-hydroxy-8-methyl-4-propan-2-ylspiro[4.5]deca-3,9-dien-2-one is sourced from PubChem (CID 127041838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).