(1R,3Z,7Z,9R,10R,12R,14S)-9-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-4,8,12-trimethyl-14-prop-1-en-2-ylbicyclo[8.2.2]tetradeca-3,7-dien-11-one

C26H44O3Si — CID 102346223

IUPAC(1R,3Z,7Z,9R,10R,12R,14S)-9-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-4,8,12-trimethyl-14-prop-1-en-2-ylbicyclo[8.2.2]tetradeca-3,7-dien-11-one
SMILESC=C(C)[C@H]1C[C@H]2C/C=C(/C)CC/C=C(/C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C(=O)[C@]2(C)O
InChIInChI=1S/C26H44O3Si/c1-17(2)21-16-20-15-14-18(3)12-11-13-19(4)23(22(21)24(27)26(20,8)28)29-30(9,10)25(5,6)7/h13-14,20-23,28H,1,11-12,15-16H2,2-10H3/b18-14-,19-13-/t20-,21-,22-,23+,26-/m1/s1
InChIKeyWEJWJYCEYAOBKF-KUUGDHHWSA-N
MW432.72 g/mol
LogP6.60
Rot. Bonds3

About (1R,3Z,7Z,9R,10R,12R,14S)-9-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-4,8,12-trimethyl-14-prop-1-en-2-ylbicyclo[8.2.2]tetradeca-3,7-dien-11-one

(1R,3Z,7Z,9R,10R,12R,14S)-9-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-4,8,12-trimethyl-14-prop-1-en-2-ylbicyclo[8.2.2]tetradeca-3,7-dien-11-one (PubChem CID 102346223) has the molecular formula C26H44O3Si and a molecular weight of 432.72 g/mol. Its IUPAC name is (1R,3Z,7Z,9R,10R,12R,14S)-9-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-4,8,12-trimethyl-14-prop-1-en-2-ylbicyclo[8.2.2]tetradeca-3,7-dien-11-one.

Molecular Properties

Compound Name(1R,3Z,7Z,9R,10R,12R,14S)-9-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-4,8,12-trimethyl-14-prop-1-en-2-ylbicyclo[8.2.2]tetradeca-3,7-dien-11-one
PubChem CID102346223
Molecular FormulaC26H44O3Si
Molecular Weight432.72 g/mol
Exact Mass432.31
IUPAC Name(1R,3Z,7Z,9R,10R,12R,14S)-9-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-4,8,12-trimethyl-14-prop-1-en-2-ylbicyclo[8.2.2]tetradeca-3,7-dien-11-one
SMILESC=C(C)[C@H]1C[C@H]2C/C=C(/C)CC/C=C(/C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C(=O)[C@]2(C)O
InChIInChI=1S/C26H44O3Si/c1-17(2)21-16-20-15-14-18(3)12-11-13-19(4)23(22(21)24(27)26(20,8)28)29-30(9,10)25(5,6)7/h13-14,20-23,28H,1,11-12,15-16H2,2-10H3/b18-14-,19-13-/t20-,21-,22-,23+,26-/m1/s1
InChIKeyWEJWJYCEYAOBKF-KUUGDHHWSA-N
XLogP6.60
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.72
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,3Z,7Z,9R,10R,12R,14S)-9-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-4,8,12-trimethyl-14-prop-1-en-2-ylbicyclo[8.2.2]tetradeca-3,7-dien-11-one with MolForge

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Launch Full Analysis

Related Compounds

(6R)-6-[(1R,2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-prop-1-en-2-ylcyclopentyl]oxan-3-one
CID 10569049
(4S,7R,8R,9E,13Z,16R)-4-[tert-butyl(dimethyl)silyl]oxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(5-methylthiophen-3-yl)prop-1-en-2-yl]-8-(oxan-2-yloxy)-1-oxacyclohexadeca-9,13-diene-2,6-dione
CID 23231348
(1S,3E,7E,11E)-3,7,11-trimethyl-14-prop-1-en-2-ylcyclotetradeca-3,7,11-trien-1-ol
CID 14217911
(1S,2Z,6Z,10E,13S)-2,6,10-trimethyl-13-prop-1-en-2-ylcyclotetradeca-2,6,10-trien-1-ol
CID 10266146
(1R,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-10,11,11-trimethylbicyclo[5.3.1]undec-9-en-2-one
CID 10689364
(3Z,7Z,11E,14S)-3,7,11-trimethyl-14-prop-1-en-2-ylcyclotetradeca-3,7,11-trien-1-one
CID 6443383
(2R,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-chloro-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one
CID 71573791
(4S,7R,8S,9S,10E,13Z)-16-acetyl-8-[tert-butyl(dimethyl)silyl]oxy-4,5,5,7,9,13-hexamethyl-1-oxacyclohexadeca-10,13-diene-2,6-dione
CID 71105779
(1E,5E,8R,10R)-1,5-dimethyl-8,10-bis(prop-1-en-2-yl)cyclododeca-1,5-diene
CID 14192378
(4S,7S,8R,9S,13Z,16S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5,7,8,9,13-hexamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
CID 71127676
(4S,7S,8R,9S,13Z,16S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5,7,8,9,13-hexamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-azacyclohexadec-13-ene-2,6-dione
CID 71127683
[(3R,5S,8E,12E,14S,15S)-5,9,13-trimethyl-18-methylidene-17-oxo-4,16-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-14-yl] acetate
CID 10362060

Frequently Asked Questions

What is the IUPAC name of (1R,3Z,7Z,9R,10R,12R,14S)-9-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-4,8,12-trimethyl-14-prop-1-en-2-ylbicyclo[8.2.2]tetradeca-3,7-dien-11-one?
The IUPAC name of (1R,3Z,7Z,9R,10R,12R,14S)-9-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-4,8,12-trimethyl-14-prop-1-en-2-ylbicyclo[8.2.2]tetradeca-3,7-dien-11-one (CID 102346223) is (1R,3Z,7Z,9R,10R,12R,14S)-9-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-4,8,12-trimethyl-14-prop-1-en-2-ylbicyclo[8.2.2]tetradeca-3,7-dien-11-one.
What is the SMILES notation for (1R,3Z,7Z,9R,10R,12R,14S)-9-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-4,8,12-trimethyl-14-prop-1-en-2-ylbicyclo[8.2.2]tetradeca-3,7-dien-11-one?
The canonical SMILES for (1R,3Z,7Z,9R,10R,12R,14S)-9-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-4,8,12-trimethyl-14-prop-1-en-2-ylbicyclo[8.2.2]tetradeca-3,7-dien-11-one is C=C(C)[C@H]1C[C@H]2C/C=C(/C)CC/C=C(/C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C(=O)[C@]2(C)O.
What is the InChIKey of (1R,3Z,7Z,9R,10R,12R,14S)-9-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-4,8,12-trimethyl-14-prop-1-en-2-ylbicyclo[8.2.2]tetradeca-3,7-dien-11-one?
The InChIKey is WEJWJYCEYAOBKF-KUUGDHHWSA-N. The full InChI is InChI=1S/C26H44O3Si/c1-17(2)21-16-20-15-14-18(3)12-11-13-19(4)23(22(21)24(27)26(20,8)28)29-30(9,10)25(5,6)7/h13-14,20-23,28H,1,11-12,15-16H2,2-10H3/b18-14-,19-13-/t20-,21-,22-,23+,26-/m1/s1.
What are the key properties of (1R,3Z,7Z,9R,10R,12R,14S)-9-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-4,8,12-trimethyl-14-prop-1-en-2-ylbicyclo[8.2.2]tetradeca-3,7-dien-11-one?
(1R,3Z,7Z,9R,10R,12R,14S)-9-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-4,8,12-trimethyl-14-prop-1-en-2-ylbicyclo[8.2.2]tetradeca-3,7-dien-11-one has a molecular weight of 432.72 g/mol, XLogP of 6.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3Z,7Z,9R,10R,12R,14S)-9-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-4,8,12-trimethyl-14-prop-1-en-2-ylbicyclo[8.2.2]tetradeca-3,7-dien-11-one is sourced from PubChem (CID 102346223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).