(3S,6S,9S)-3-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropanoyl]-6,9-bis(ethenyl)-1-oxaspiro[4.4]nonan-2-one

C21H34O4Si — CID 11559916

IUPAC(3S,6S,9S)-3-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropanoyl]-6,9-bis(ethenyl)-1-oxaspiro[4.4]nonan-2-one
SMILESC=C[C@@H]1CC[C@@H](C=C)C12C[C@@H](C(=O)[C@H](C)O[Si](C)(C)C(C)(C)C)C(=O)O2
InChIInChI=1S/C21H34O4Si/c1-9-15-11-12-16(10-2)21(15)13-17(19(23)24-21)18(22)14(3)25-26(7,8)20(4,5)6/h9-10,14-17H,1-2,11-13H2,3-8H3/t14-,15+,16+,17-/m0/s1
InChIKeyIWQHLBHTIGPZFT-HZMVEIRTSA-N
MW378.59 g/mol
LogP4.67
Rot. Bonds6

About (3S,6S,9S)-3-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropanoyl]-6,9-bis(ethenyl)-1-oxaspiro[4.4]nonan-2-one

(3S,6S,9S)-3-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropanoyl]-6,9-bis(ethenyl)-1-oxaspiro[4.4]nonan-2-one (PubChem CID 11559916) has the molecular formula C21H34O4Si and a molecular weight of 378.59 g/mol. Its IUPAC name is (3S,6S,9S)-3-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropanoyl]-6,9-bis(ethenyl)-1-oxaspiro[4.4]nonan-2-one.

Molecular Properties

Compound Name(3S,6S,9S)-3-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropanoyl]-6,9-bis(ethenyl)-1-oxaspiro[4.4]nonan-2-one
PubChem CID11559916
Molecular FormulaC21H34O4Si
Molecular Weight378.59 g/mol
Exact Mass378.22
IUPAC Name(3S,6S,9S)-3-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropanoyl]-6,9-bis(ethenyl)-1-oxaspiro[4.4]nonan-2-one
SMILESC=C[C@@H]1CC[C@@H](C=C)C12C[C@@H](C(=O)[C@H](C)O[Si](C)(C)C(C)(C)C)C(=O)O2
InChIInChI=1S/C21H34O4Si/c1-9-15-11-12-16(10-2)21(15)13-17(19(23)24-21)18(22)14(3)25-26(7,8)20(4,5)6/h9-10,14-17H,1-2,11-13H2,3-8H3/t14-,15+,16+,17-/m0/s1
InChIKeyIWQHLBHTIGPZFT-HZMVEIRTSA-N
XLogP4.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.59
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (3S,6S,9S)-6,9-bis(ethenyl)-2-oxo-1-oxaspiro[4.4]nonane-3-carboxylate
CID 11545229
4-[tert-butyl(dimethyl)silyl]oxypent-1-en-3-one
CID 553195
methyl (3R,6S,9R)-6,9-bis(ethenyl)-2-oxo-3-propan-2-yl-1-oxaspiro[4.4]nonane-3-carboxylate
CID 10541676
(2R)-2-[tert-butyl(dimethyl)silyl]oxypropanoic acid
CID 14358757
tert-butyl-[(1R)-1-cyclopropylprop-2-enoxy]-dimethylsilane
CID 67046197
(4R,5S,7S,9S)-4-[1-[tert-butyl(dimethyl)silyl]oxy-3-methylbut-3-enyl]-7,9-bis(ethenyl)-2-oxaspiro[4.4]nonan-1-one
CID 102289151
ethyl (4S,5R)-5-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropanoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 11653401
(3S)-1,1-dibromo-3-[tert-butyl(dimethyl)silyl]oxybutan-2-one
CID 10970420
2-[tert-butyl(dimethyl)silyl]oxyhex-4-en-3-one
CID 173049340
(4R)-4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]oxetan-2-one
CID 134892692
tert-butyl-dimethyl-(3-methylbut-3-en-2-yloxy)silane
CID 15935934
3-[tert-butyl(dimethyl)silyl]oxyhex-5-enoic acid
CID 14110577

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S)-3-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropanoyl]-6,9-bis(ethenyl)-1-oxaspiro[4.4]nonan-2-one?
The IUPAC name of (3S,6S,9S)-3-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropanoyl]-6,9-bis(ethenyl)-1-oxaspiro[4.4]nonan-2-one (CID 11559916) is (3S,6S,9S)-3-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropanoyl]-6,9-bis(ethenyl)-1-oxaspiro[4.4]nonan-2-one.
What is the SMILES notation for (3S,6S,9S)-3-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropanoyl]-6,9-bis(ethenyl)-1-oxaspiro[4.4]nonan-2-one?
The canonical SMILES for (3S,6S,9S)-3-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropanoyl]-6,9-bis(ethenyl)-1-oxaspiro[4.4]nonan-2-one is C=C[C@@H]1CC[C@@H](C=C)C12C[C@@H](C(=O)[C@H](C)O[Si](C)(C)C(C)(C)C)C(=O)O2.
What is the InChIKey of (3S,6S,9S)-3-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropanoyl]-6,9-bis(ethenyl)-1-oxaspiro[4.4]nonan-2-one?
The InChIKey is IWQHLBHTIGPZFT-HZMVEIRTSA-N. The full InChI is InChI=1S/C21H34O4Si/c1-9-15-11-12-16(10-2)21(15)13-17(19(23)24-21)18(22)14(3)25-26(7,8)20(4,5)6/h9-10,14-17H,1-2,11-13H2,3-8H3/t14-,15+,16+,17-/m0/s1.
What are the key properties of (3S,6S,9S)-3-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropanoyl]-6,9-bis(ethenyl)-1-oxaspiro[4.4]nonan-2-one?
(3S,6S,9S)-3-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropanoyl]-6,9-bis(ethenyl)-1-oxaspiro[4.4]nonan-2-one has a molecular weight of 378.59 g/mol, XLogP of 4.67, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,9S)-3-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropanoyl]-6,9-bis(ethenyl)-1-oxaspiro[4.4]nonan-2-one is sourced from PubChem (CID 11559916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).