(1S,5R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-methyl-4-propan-2-ylspiro[4.5]deca-3,8-dien-10-one

C21H36O2Si — CID 127041220

IUPAC(1S,5R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-methyl-4-propan-2-ylspiro[4.5]deca-3,8-dien-10-one
SMILESCC1=CC(=O)[C@@]2(CC1)C(C(C)C)=CC[C@@H]2CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H36O2Si/c1-15(2)18-10-9-17(14-23-24(7,8)20(4,5)6)21(18)12-11-16(3)13-19(21)22/h10,13,15,17H,9,11-12,14H2,1-8H3/t17-,21-/m1/s1
InChIKeyVDKJARIIAJWMMX-DYESRHJHSA-N
MW348.60 g/mol
LogP5.91
Rot. Bonds4

About (1S,5R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-methyl-4-propan-2-ylspiro[4.5]deca-3,8-dien-10-one

(1S,5R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-methyl-4-propan-2-ylspiro[4.5]deca-3,8-dien-10-one (PubChem CID 127041220) has the molecular formula C21H36O2Si and a molecular weight of 348.60 g/mol. Its IUPAC name is (1S,5R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-methyl-4-propan-2-ylspiro[4.5]deca-3,8-dien-10-one.

Molecular Properties

Compound Name(1S,5R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-methyl-4-propan-2-ylspiro[4.5]deca-3,8-dien-10-one
PubChem CID127041220
Molecular FormulaC21H36O2Si
Molecular Weight348.60 g/mol
Exact Mass348.25
IUPAC Name(1S,5R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-methyl-4-propan-2-ylspiro[4.5]deca-3,8-dien-10-one
SMILESCC1=CC(=O)[C@@]2(CC1)C(C(C)C)=CC[C@@H]2CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H36O2Si/c1-15(2)18-10-9-17(14-23-24(7,8)20(4,5)6)21(18)12-11-16(3)13-19(21)22/h10,13,15,17H,9,11-12,14H2,1-8H3/t17-,21-/m1/s1
InChIKeyVDKJARIIAJWMMX-DYESRHJHSA-N
XLogP5.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.60
LogP ≤ 55.91
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'}

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-methyl-4-propan-2-ylspiro[4.5]deca-3,8-dien-10-one?
The IUPAC name of (1S,5R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-methyl-4-propan-2-ylspiro[4.5]deca-3,8-dien-10-one (CID 127041220) is (1S,5R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-methyl-4-propan-2-ylspiro[4.5]deca-3,8-dien-10-one.
What is the SMILES notation for (1S,5R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-methyl-4-propan-2-ylspiro[4.5]deca-3,8-dien-10-one?
The canonical SMILES for (1S,5R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-methyl-4-propan-2-ylspiro[4.5]deca-3,8-dien-10-one is CC1=CC(=O)[C@@]2(CC1)C(C(C)C)=CC[C@@H]2CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (1S,5R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-methyl-4-propan-2-ylspiro[4.5]deca-3,8-dien-10-one?
The InChIKey is VDKJARIIAJWMMX-DYESRHJHSA-N. The full InChI is InChI=1S/C21H36O2Si/c1-15(2)18-10-9-17(14-23-24(7,8)20(4,5)6)21(18)12-11-16(3)13-19(21)22/h10,13,15,17H,9,11-12,14H2,1-8H3/t17-,21-/m1/s1.
What are the key properties of (1S,5R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-methyl-4-propan-2-ylspiro[4.5]deca-3,8-dien-10-one?
(1S,5R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-methyl-4-propan-2-ylspiro[4.5]deca-3,8-dien-10-one has a molecular weight of 348.60 g/mol, XLogP of 5.91, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-methyl-4-propan-2-ylspiro[4.5]deca-3,8-dien-10-one is sourced from PubChem (CID 127041220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).