1-[(2R,5S,8S,9R)-2-butyl-9-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-8-methyl-1,10-dioxaspiro[4.5]decan-2-yl]prop-2-yn-1-one

C24H42O4Si — CID 10836018

IUPAC1-[(2R,5S,8S,9R)-2-butyl-9-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-8-methyl-1,10-dioxaspiro[4.5]decan-2-yl]prop-2-yn-1-one
SMILESC#CC(=O)[C@@]1(CCCC)CC[C@]2(CC[C@H](C)[C@@H](CCO[Si](C)(C)C(C)(C)C)O2)O1
InChIInChI=1S/C24H42O4Si/c1-9-11-14-23(21(25)10-2)16-17-24(28-23)15-12-19(3)20(27-24)13-18-26-29(7,8)22(4,5)6/h2,19-20H,9,11-18H2,1,3-8H3/t19-,20+,23+,24-/m0/s1
InChIKeyKWEMABOESVYABB-TYJFDUFHSA-N
MW422.68 g/mol
LogP5.85
Rot. Bonds8

About 1-[(2R,5S,8S,9R)-2-butyl-9-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-8-methyl-1,10-dioxaspiro[4.5]decan-2-yl]prop-2-yn-1-one

1-[(2R,5S,8S,9R)-2-butyl-9-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-8-methyl-1,10-dioxaspiro[4.5]decan-2-yl]prop-2-yn-1-one (PubChem CID 10836018) has the molecular formula C24H42O4Si and a molecular weight of 422.68 g/mol. Its IUPAC name is 1-[(2R,5S,8S,9R)-2-butyl-9-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-8-methyl-1,10-dioxaspiro[4.5]decan-2-yl]prop-2-yn-1-one.

Molecular Properties

Compound Name1-[(2R,5S,8S,9R)-2-butyl-9-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-8-methyl-1,10-dioxaspiro[4.5]decan-2-yl]prop-2-yn-1-one
PubChem CID10836018
Molecular FormulaC24H42O4Si
Molecular Weight422.68 g/mol
Exact Mass422.29
IUPAC Name1-[(2R,5S,8S,9R)-2-butyl-9-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-8-methyl-1,10-dioxaspiro[4.5]decan-2-yl]prop-2-yn-1-one
SMILESC#CC(=O)[C@@]1(CCCC)CC[C@]2(CC[C@H](C)[C@@H](CCO[Si](C)(C)C(C)(C)C)O2)O1
InChIInChI=1S/C24H42O4Si/c1-9-11-14-23(21(25)10-2)16-17-24(28-23)15-12-19(3)20(27-24)13-18-26-29(7,8)22(4,5)6/h2,19-20H,9,11-18H2,1,3-8H3/t19-,20+,23+,24-/m0/s1
InChIKeyKWEMABOESVYABB-TYJFDUFHSA-N
XLogP5.85
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.68
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5S,8S,9R)-2-butyl-9-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-8-methyl-1,10-dioxaspiro[4.5]decan-2-yl]prop-2-yn-1-one?
The IUPAC name of 1-[(2R,5S,8S,9R)-2-butyl-9-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-8-methyl-1,10-dioxaspiro[4.5]decan-2-yl]prop-2-yn-1-one (CID 10836018) is 1-[(2R,5S,8S,9R)-2-butyl-9-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-8-methyl-1,10-dioxaspiro[4.5]decan-2-yl]prop-2-yn-1-one.
What is the SMILES notation for 1-[(2R,5S,8S,9R)-2-butyl-9-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-8-methyl-1,10-dioxaspiro[4.5]decan-2-yl]prop-2-yn-1-one?
The canonical SMILES for 1-[(2R,5S,8S,9R)-2-butyl-9-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-8-methyl-1,10-dioxaspiro[4.5]decan-2-yl]prop-2-yn-1-one is C#CC(=O)[C@@]1(CCCC)CC[C@]2(CC[C@H](C)[C@@H](CCO[Si](C)(C)C(C)(C)C)O2)O1.
What is the InChIKey of 1-[(2R,5S,8S,9R)-2-butyl-9-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-8-methyl-1,10-dioxaspiro[4.5]decan-2-yl]prop-2-yn-1-one?
The InChIKey is KWEMABOESVYABB-TYJFDUFHSA-N. The full InChI is InChI=1S/C24H42O4Si/c1-9-11-14-23(21(25)10-2)16-17-24(28-23)15-12-19(3)20(27-24)13-18-26-29(7,8)22(4,5)6/h2,19-20H,9,11-18H2,1,3-8H3/t19-,20+,23+,24-/m0/s1.
What are the key properties of 1-[(2R,5S,8S,9R)-2-butyl-9-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-8-methyl-1,10-dioxaspiro[4.5]decan-2-yl]prop-2-yn-1-one?
1-[(2R,5S,8S,9R)-2-butyl-9-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-8-methyl-1,10-dioxaspiro[4.5]decan-2-yl]prop-2-yn-1-one has a molecular weight of 422.68 g/mol, XLogP of 5.85, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,5S,8S,9R)-2-butyl-9-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-8-methyl-1,10-dioxaspiro[4.5]decan-2-yl]prop-2-yn-1-one is sourced from PubChem (CID 10836018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).