(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

C26H44O5Si — CID 99958815

IUPAC(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
SMILESCOCCOCO[C@@H]1C=C2CC[C@H]3C=CC(=O)C(C)(C)[C@@]2(CC1)[C@H]3O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H44O5Si/c1-24(2,3)32(7,8)31-23-19-9-11-20-17-21(30-18-29-16-15-28-6)13-14-26(20,23)25(4,5)22(27)12-10-19/h10,12,17,19,21,23H,9,11,13-16,18H2,1-8H3/t19-,21-,23-,26+/m0/s1
InChIKeyKHYJJZUWANIJMG-MDJJAXGLSA-N
MW464.72 g/mol
LogP5.66
Rot. Bonds8

About (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

(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 (PubChem CID 99958815) has the molecular formula C26H44O5Si and a molecular weight of 464.72 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID99958815
Molecular FormulaC26H44O5Si
Molecular Weight464.72 g/mol
Exact Mass464.30
IUPAC Name(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
SMILESCOCCOCO[C@@H]1C=C2CC[C@H]3C=CC(=O)C(C)(C)[C@@]2(CC1)[C@H]3O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H44O5Si/c1-24(2,3)32(7,8)31-23-19-9-11-20-17-21(30-18-29-16-15-28-6)13-14-26(20,23)25(4,5)22(27)12-10-19/h10,12,17,19,21,23H,9,11,13-16,18H2,1-8H3/t19-,21-,23-,26+/m0/s1
InChIKeyKHYJJZUWANIJMG-MDJJAXGLSA-N
XLogP5.66
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.72
LogP ≤ 55.66
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

(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
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
(1S,5S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxymethyl)-7a-methyl-1,2,3,5,6,7-hexahydroinden-5-ol
CID 102482533
(4aR,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-4a,5-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 10902926
(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
tert-butyl-[[(1S,2R,4R)-4-(2-methoxyethoxymethoxy)-2-(methylsulfanylmethoxymethyl)cyclopentyl]methoxy]-dimethylsilane
CID 10669202
methyl (1S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-indene-4-carboxylate
CID 58379359
(2R,3R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-[(Z)-N-methoxy-C-methylcarbonimidoyl]cyclohexan-1-one
CID 134836934
[(1R,3aR,4Z,8Z,9aS)-2,2,5-trimethyl-1,3,3a,6,7,9a-hexahydrocyclopenta[8]annulen-1-yl]oxy-tert-butyl-dimethylsilane
CID 53472950
(1R,6S,7R,11R)-11-[tert-butyl(dimethyl)silyl]oxy-2,2,6,7-tetramethyltricyclo[5.2.2.01,6]undeca-4,8-dien-3-one
CID 11024455
tert-butyl-[2-[(2R,3R,6S)-3-(2-methoxyethoxymethoxy)-6-prop-2-enyloxan-2-yl]ethoxy]-dimethylsilane
CID 46894694

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COCCOCO[C@@H]1C=C2CC[C@H]3C=CC(=O)C(C)(C)[C@@]2(CC1)[C@H]3O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (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?
The InChIKey is KHYJJZUWANIJMG-MDJJAXGLSA-N. The full InChI is InChI=1S/C26H44O5Si/c1-24(2,3)32(7,8)31-23-19-9-11-20-17-21(30-18-29-16-15-28-6)13-14-26(20,23)25(4,5)22(27)12-10-19/h10,12,17,19,21,23H,9,11,13-16,18H2,1-8H3/t19-,21-,23-,26+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 464.72 g/mol, XLogP of 5.66, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 99958815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).