(3R,4S)-14-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)-3-methyltricyclo[7.4.1.01,6]tetradec-5-en-12-one

C25H44O5Si — CID 117069656

IUPAC(3R,4S)-14-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)-3-methyltricyclo[7.4.1.01,6]tetradec-5-en-12-one
SMILESCOCCOCO[C@@H]1C=C2CCC3CCC(=O)CC2(C[C@H]1C)C3O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H44O5Si/c1-18-15-25-16-21(26)11-9-19(23(25)30-31(6,7)24(2,3)4)8-10-20(25)14-22(18)29-17-28-13-12-27-5/h14,18-19,22-23H,8-13,15-17H2,1-7H3/t18-,19?,22-,23?,25?/m1/s1
InChIKeyPRZVFUFBVMEGBV-JZQSQWBRSA-N
MW452.71 g/mol
LogP5.50
Rot. Bonds8

About (3R,4S)-14-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)-3-methyltricyclo[7.4.1.01,6]tetradec-5-en-12-one

(3R,4S)-14-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)-3-methyltricyclo[7.4.1.01,6]tetradec-5-en-12-one (PubChem CID 117069656) has the molecular formula C25H44O5Si and a molecular weight of 452.71 g/mol. Its IUPAC name is (3R,4S)-14-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)-3-methyltricyclo[7.4.1.01,6]tetradec-5-en-12-one.

Molecular Properties

Compound Name(3R,4S)-14-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)-3-methyltricyclo[7.4.1.01,6]tetradec-5-en-12-one
PubChem CID117069656
Molecular FormulaC25H44O5Si
Molecular Weight452.71 g/mol
Exact Mass452.30
IUPAC Name(3R,4S)-14-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)-3-methyltricyclo[7.4.1.01,6]tetradec-5-en-12-one
SMILESCOCCOCO[C@@H]1C=C2CCC3CCC(=O)CC2(C[C@H]1C)C3O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H44O5Si/c1-18-15-25-16-21(26)11-9-19(23(25)30-31(6,7)24(2,3)4)8-10-20(25)14-22(18)29-17-28-13-12-27-5/h14,18-19,22-23H,8-13,15-17H2,1-7H3/t18-,19?,22-,23?,25?/m1/s1
InChIKeyPRZVFUFBVMEGBV-JZQSQWBRSA-N
XLogP5.50
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.71
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1S,4S,9S,14S)-14-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)-13,13-dimethyltricyclo[7.4.1.01,6]tetradeca-5,10-dien-12-one
CID 99958815
(1S,10S,12S,14S,16R)-16-[tert-butyl(dimethyl)silyl]oxy-5,13-dioxatetracyclo[8.5.1.01,7.012,14]hexadec-6-en-4-one
CID 125034934
2-[(4R,4aS,7S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)-2,3,4,7,8,8a-hexahydro-1H-naphthalen-4a-yl]acetaldehyde
CID 10047327
[(4R,4aS,7S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)-2,3,4,7,8,8a-hexahydro-1H-naphthalen-4a-yl]methanol
CID 10318823
tert-butyl-[[(1S,2R,4R)-4-(2-methoxyethoxymethoxy)-2-(methylsulfanylmethoxymethyl)cyclopentyl]methoxy]-dimethylsilane
CID 10669202
(4aR,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-4a,5-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 10902926
(1S,5S,9S,14R)-14-[tert-butyl(dimethyl)silyl]oxytricyclo[7.4.1.01,5]tetradecane-4,6-dione
CID 99771800
tert-butyl-[2-[(2R,3R,6S)-3-(2-methoxyethoxymethoxy)-6-prop-2-enyloxan-2-yl]ethoxy]-dimethylsilane
CID 46894694
(3R,6S)-5-(benzenesulfonyl)-6-[(3S,9S,10R,11R,13R,14R,17R)-3-[tert-butyl(dimethyl)silyl]oxy-11-(2-methoxyethoxymethoxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptane-2,3-diol
CID 10373056
(3R,3aR,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2,3,3a,4,6,7,8,8a-octahydro-1H-azulen-5-one
CID 11231781
[(7S,7aS,7bR)-6,6,7b-trimethyl-2,5,7,7a-tetrahydro-1H-cyclobuta[g]inden-7-yl]oxy-tert-butyl-dimethylsilane
CID 24755647
4-[tert-butyl(dimethyl)silyl]oxycycloheptan-1-one
CID 85308334

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-14-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)-3-methyltricyclo[7.4.1.01,6]tetradec-5-en-12-one?
The IUPAC name of (3R,4S)-14-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)-3-methyltricyclo[7.4.1.01,6]tetradec-5-en-12-one (CID 117069656) is (3R,4S)-14-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)-3-methyltricyclo[7.4.1.01,6]tetradec-5-en-12-one.
What is the SMILES notation for (3R,4S)-14-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)-3-methyltricyclo[7.4.1.01,6]tetradec-5-en-12-one?
The canonical SMILES for (3R,4S)-14-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)-3-methyltricyclo[7.4.1.01,6]tetradec-5-en-12-one is COCCOCO[C@@H]1C=C2CCC3CCC(=O)CC2(C[C@H]1C)C3O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3R,4S)-14-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)-3-methyltricyclo[7.4.1.01,6]tetradec-5-en-12-one?
The InChIKey is PRZVFUFBVMEGBV-JZQSQWBRSA-N. The full InChI is InChI=1S/C25H44O5Si/c1-18-15-25-16-21(26)11-9-19(23(25)30-31(6,7)24(2,3)4)8-10-20(25)14-22(18)29-17-28-13-12-27-5/h14,18-19,22-23H,8-13,15-17H2,1-7H3/t18-,19?,22-,23?,25?/m1/s1.
What are the key properties of (3R,4S)-14-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)-3-methyltricyclo[7.4.1.01,6]tetradec-5-en-12-one?
(3R,4S)-14-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)-3-methyltricyclo[7.4.1.01,6]tetradec-5-en-12-one has a molecular weight of 452.71 g/mol, XLogP of 5.50, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-14-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)-3-methyltricyclo[7.4.1.01,6]tetradec-5-en-12-one is sourced from PubChem (CID 117069656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).