(1S,5R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-(hydroxymethyl)spiro[4.5]deca-3,9-dien-8-one

C19H32O3Si — CID 127041222

IUPAC(1S,5R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-(hydroxymethyl)spiro[4.5]deca-3,9-dien-8-one
SMILESCC(C)(C)[Si](C)(C)OCCC1=CC[C@H](CO)[C@@]12C=CC(=O)CC2
InChIInChI=1S/C19H32O3Si/c1-18(2,3)23(4,5)22-13-10-15-6-7-16(14-20)19(15)11-8-17(21)9-12-19/h6,8,11,16,20H,7,9-10,12-14H2,1-5H3/t16-,19-/m1/s1
InChIKeyZREHJSHWWIKHRN-VQIMIIECSA-N
MW336.55 g/mol
LogP4.24
Rot. Bonds5

About (1S,5R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-(hydroxymethyl)spiro[4.5]deca-3,9-dien-8-one

(1S,5R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-(hydroxymethyl)spiro[4.5]deca-3,9-dien-8-one (PubChem CID 127041222) has the molecular formula C19H32O3Si and a molecular weight of 336.55 g/mol. Its IUPAC name is (1S,5R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-(hydroxymethyl)spiro[4.5]deca-3,9-dien-8-one.

Molecular Properties

Compound Name(1S,5R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-(hydroxymethyl)spiro[4.5]deca-3,9-dien-8-one
PubChem CID127041222
Molecular FormulaC19H32O3Si
Molecular Weight336.55 g/mol
Exact Mass336.21
IUPAC Name(1S,5R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-(hydroxymethyl)spiro[4.5]deca-3,9-dien-8-one
SMILESCC(C)(C)[Si](C)(C)OCCC1=CC[C@H](CO)[C@@]12C=CC(=O)CC2
InChIInChI=1S/C19H32O3Si/c1-18(2,3)23(4,5)22-13-10-15-6-7-16(14-20)19(15)11-8-17(21)9-12-19/h6,8,11,16,20H,7,9-10,12-14H2,1-5H3/t16-,19-/m1/s1
InChIKeyZREHJSHWWIKHRN-VQIMIIECSA-N
XLogP4.24
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.55
LogP ≤ 54.24
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)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-(hydroxymethyl)spiro[4.5]deca-3,9-dien-8-one?
The IUPAC name of (1S,5R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-(hydroxymethyl)spiro[4.5]deca-3,9-dien-8-one (CID 127041222) is (1S,5R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-(hydroxymethyl)spiro[4.5]deca-3,9-dien-8-one.
What is the SMILES notation for (1S,5R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-(hydroxymethyl)spiro[4.5]deca-3,9-dien-8-one?
The canonical SMILES for (1S,5R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-(hydroxymethyl)spiro[4.5]deca-3,9-dien-8-one is CC(C)(C)[Si](C)(C)OCCC1=CC[C@H](CO)[C@@]12C=CC(=O)CC2.
What is the InChIKey of (1S,5R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-(hydroxymethyl)spiro[4.5]deca-3,9-dien-8-one?
The InChIKey is ZREHJSHWWIKHRN-VQIMIIECSA-N. The full InChI is InChI=1S/C19H32O3Si/c1-18(2,3)23(4,5)22-13-10-15-6-7-16(14-20)19(15)11-8-17(21)9-12-19/h6,8,11,16,20H,7,9-10,12-14H2,1-5H3/t16-,19-/m1/s1.
What are the key properties of (1S,5R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-(hydroxymethyl)spiro[4.5]deca-3,9-dien-8-one?
(1S,5R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-(hydroxymethyl)spiro[4.5]deca-3,9-dien-8-one has a molecular weight of 336.55 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-(hydroxymethyl)spiro[4.5]deca-3,9-dien-8-one is sourced from PubChem (CID 127041222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).