(1R,5S,14S)-11-[tert-butyl(dimethyl)silyl]oxy-5,16,16-trimethyl-6,15,17-trioxabicyclo[12.3.0]heptadec-2-en-8-yn-7-one

C23H38O5Si — CID 91097886

IUPAC(1R,5S,14S)-11-[tert-butyl(dimethyl)silyl]oxy-5,16,16-trimethyl-6,15,17-trioxabicyclo[12.3.0]heptadec-2-en-8-yn-7-one
SMILESC[C@H]1CC=C[C@H]2OC(C)(C)O[C@H]2CCC(O[Si](C)(C)C(C)(C)C)CC#CC(=O)O1
InChIInChI=1S/C23H38O5Si/c1-17-11-9-13-19-20(27-23(5,6)26-19)16-15-18(12-10-14-21(24)25-17)28-29(7,8)22(2,3)4/h9,13,17-20H,11-12,15-16H2,1-8H3/t17-,18?,19+,20-/m0/s1
InChIKeyUURSHBPGMWMMMS-XGKJMYGNSA-N
MW422.64 g/mol
LogP4.96
Rot. Bonds2

About (1R,5S,14S)-11-[tert-butyl(dimethyl)silyl]oxy-5,16,16-trimethyl-6,15,17-trioxabicyclo[12.3.0]heptadec-2-en-8-yn-7-one

(1R,5S,14S)-11-[tert-butyl(dimethyl)silyl]oxy-5,16,16-trimethyl-6,15,17-trioxabicyclo[12.3.0]heptadec-2-en-8-yn-7-one (PubChem CID 91097886) has the molecular formula C23H38O5Si and a molecular weight of 422.64 g/mol. Its IUPAC name is (1R,5S,14S)-11-[tert-butyl(dimethyl)silyl]oxy-5,16,16-trimethyl-6,15,17-trioxabicyclo[12.3.0]heptadec-2-en-8-yn-7-one.

Molecular Properties

Compound Name(1R,5S,14S)-11-[tert-butyl(dimethyl)silyl]oxy-5,16,16-trimethyl-6,15,17-trioxabicyclo[12.3.0]heptadec-2-en-8-yn-7-one
PubChem CID91097886
Molecular FormulaC23H38O5Si
Molecular Weight422.64 g/mol
Exact Mass422.25
IUPAC Name(1R,5S,14S)-11-[tert-butyl(dimethyl)silyl]oxy-5,16,16-trimethyl-6,15,17-trioxabicyclo[12.3.0]heptadec-2-en-8-yn-7-one
SMILESC[C@H]1CC=C[C@H]2OC(C)(C)O[C@H]2CCC(O[Si](C)(C)C(C)(C)C)CC#CC(=O)O1
InChIInChI=1S/C23H38O5Si/c1-17-11-9-13-19-20(27-23(5,6)26-19)16-15-18(12-10-14-21(24)25-17)28-29(7,8)22(2,3)4/h9,13,17-20H,11-12,15-16H2,1-8H3/t17-,18?,19+,20-/m0/s1
InChIKeyUURSHBPGMWMMMS-XGKJMYGNSA-N
XLogP4.96
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.64
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(3aS,5R,9S,10E,11aS)-9-[tert-butyl(dimethyl)silyl]oxy-2,2,5-trimethyl-3a,4,5,8,9,11a-hexahydro-[1,3]dioxolo[4,5-d]oxecin-7-one
CID 71474776
(3aR,4E,7S,15aS)-2,2,7,13-tetramethyl-9-methylidene-10,11-didehydro-6,7,8,12,13,14,15,15a-octahydro-3aH-cyclotetradeca[d][1,3]dioxole
CID 59721604
(2Z,6S,10R,11E,14R)-18,20-dimethoxy-8,8,14-trimethyl-7,9,15-trioxatricyclo[15.4.0.06,10]henicosa-1(17),2,11,18,20-pentaen-16-one
CID 11003944
tert-butyl-[[(1R,5S,13S)-3,3-dimethyl-2,4-dioxatricyclo[7.3.1.05,13]trideca-6,8,11-trien-8-yl]oxy]-dimethylsilane
CID 11461785
(4R,4aS,8aR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4a,8a-dihydro-4H-pyrano[3,2-d][1,3]dioxin-6-one
CID 46914553
(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one
CID 10913556
[(3aR,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxol-5-yl]methanol
CID 135026574
(1S,2R,3R,7R,8S,9R)-2,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5-dimethyl-4,6,10-trioxatricyclo[7.2.1.03,7]dodecan-11-one
CID 11091946
3-[tert-butyl(dimethyl)silyl]oxy-N-methylcyclobutan-1-amine
CID 170768326
tert-butyl-cyclohept-4-en-1-yloxy-dimethylsilane
CID 11085508
tert-butyl-dimethyl-[[(1R,8R,13R)-2-oxa-3-azatricyclo[6.4.1.04,13]trideca-3,11-dien-9-yl]oxy]silane
CID 11822969
(3aR,8S,10E,11aR)-8-[(1S)-1-(methoxymethoxy)heptyl]-2,2-dimethyl-3a,4,5,8,9,11a-hexahydro-[1,3]dioxolo[4,5-e]oxecin-6-one
CID 11199976

Frequently Asked Questions

What is the IUPAC name of (1R,5S,14S)-11-[tert-butyl(dimethyl)silyl]oxy-5,16,16-trimethyl-6,15,17-trioxabicyclo[12.3.0]heptadec-2-en-8-yn-7-one?
The IUPAC name of (1R,5S,14S)-11-[tert-butyl(dimethyl)silyl]oxy-5,16,16-trimethyl-6,15,17-trioxabicyclo[12.3.0]heptadec-2-en-8-yn-7-one (CID 91097886) is (1R,5S,14S)-11-[tert-butyl(dimethyl)silyl]oxy-5,16,16-trimethyl-6,15,17-trioxabicyclo[12.3.0]heptadec-2-en-8-yn-7-one.
What is the SMILES notation for (1R,5S,14S)-11-[tert-butyl(dimethyl)silyl]oxy-5,16,16-trimethyl-6,15,17-trioxabicyclo[12.3.0]heptadec-2-en-8-yn-7-one?
The canonical SMILES for (1R,5S,14S)-11-[tert-butyl(dimethyl)silyl]oxy-5,16,16-trimethyl-6,15,17-trioxabicyclo[12.3.0]heptadec-2-en-8-yn-7-one is C[C@H]1CC=C[C@H]2OC(C)(C)O[C@H]2CCC(O[Si](C)(C)C(C)(C)C)CC#CC(=O)O1.
What is the InChIKey of (1R,5S,14S)-11-[tert-butyl(dimethyl)silyl]oxy-5,16,16-trimethyl-6,15,17-trioxabicyclo[12.3.0]heptadec-2-en-8-yn-7-one?
The InChIKey is UURSHBPGMWMMMS-XGKJMYGNSA-N. The full InChI is InChI=1S/C23H38O5Si/c1-17-11-9-13-19-20(27-23(5,6)26-19)16-15-18(12-10-14-21(24)25-17)28-29(7,8)22(2,3)4/h9,13,17-20H,11-12,15-16H2,1-8H3/t17-,18?,19+,20-/m0/s1.
What are the key properties of (1R,5S,14S)-11-[tert-butyl(dimethyl)silyl]oxy-5,16,16-trimethyl-6,15,17-trioxabicyclo[12.3.0]heptadec-2-en-8-yn-7-one?
(1R,5S,14S)-11-[tert-butyl(dimethyl)silyl]oxy-5,16,16-trimethyl-6,15,17-trioxabicyclo[12.3.0]heptadec-2-en-8-yn-7-one has a molecular weight of 422.64 g/mol, XLogP of 4.96, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,14S)-11-[tert-butyl(dimethyl)silyl]oxy-5,16,16-trimethyl-6,15,17-trioxabicyclo[12.3.0]heptadec-2-en-8-yn-7-one is sourced from PubChem (CID 91097886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).