(1S,5S,9E,11R,14S)-14-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4,15-dioxabicyclo[9.3.1]pentadec-9-en-3-one

C20H36O4Si — CID 25224269

IUPAC(1S,5S,9E,11R,14S)-14-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4,15-dioxabicyclo[9.3.1]pentadec-9-en-3-one
SMILESC[C@H]1CCC/C=C\[C@H]2CC[C@H](O[Si](C)(C)C(C)(C)C)[C@H](CC(=O)O1)O2
InChIInChI=1S/C20H36O4Si/c1-15-10-8-7-9-11-16-12-13-17(18(23-16)14-19(21)22-15)24-25(5,6)20(2,3)4/h9,11,15-18H,7-8,10,12-14H2,1-6H3/b11-9-/t15-,16-,17-,18-/m0/s1
InChIKeyNZHXSEGISWJNTL-HMOITEHOSA-N
MW368.59 g/mol
LogP4.99
Rot. Bonds2

About (1S,5S,9E,11R,14S)-14-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4,15-dioxabicyclo[9.3.1]pentadec-9-en-3-one

(1S,5S,9E,11R,14S)-14-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4,15-dioxabicyclo[9.3.1]pentadec-9-en-3-one (PubChem CID 25224269) has the molecular formula C20H36O4Si and a molecular weight of 368.59 g/mol. Its IUPAC name is (1S,5S,9E,11R,14S)-14-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4,15-dioxabicyclo[9.3.1]pentadec-9-en-3-one.

Molecular Properties

Compound Name(1S,5S,9E,11R,14S)-14-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4,15-dioxabicyclo[9.3.1]pentadec-9-en-3-one
PubChem CID25224269
Molecular FormulaC20H36O4Si
Molecular Weight368.59 g/mol
Exact Mass368.24
IUPAC Name(1S,5S,9E,11R,14S)-14-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4,15-dioxabicyclo[9.3.1]pentadec-9-en-3-one
SMILESC[C@H]1CCC/C=C\[C@H]2CC[C@H](O[Si](C)(C)C(C)(C)C)[C@H](CC(=O)O1)O2
InChIInChI=1S/C20H36O4Si/c1-15-10-8-7-9-11-16-12-13-17(18(23-16)14-19(21)22-15)24-25(5,6)20(2,3)4/h9,11,15-18H,7-8,10,12-14H2,1-6H3/b11-9-/t15-,16-,17-,18-/m0/s1
InChIKeyNZHXSEGISWJNTL-HMOITEHOSA-N
XLogP4.99
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.59
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,5S,9E,11R,14S)-14-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4,15-dioxabicyclo[9.3.1]pentadec-9-en-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,9E,11R,14S)-14-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4,15-dioxabicyclo[9.3.1]pentadec-9-en-3-one?
The IUPAC name of (1S,5S,9E,11R,14S)-14-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4,15-dioxabicyclo[9.3.1]pentadec-9-en-3-one (CID 25224269) is (1S,5S,9E,11R,14S)-14-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4,15-dioxabicyclo[9.3.1]pentadec-9-en-3-one.
What is the SMILES notation for (1S,5S,9E,11R,14S)-14-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4,15-dioxabicyclo[9.3.1]pentadec-9-en-3-one?
The canonical SMILES for (1S,5S,9E,11R,14S)-14-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4,15-dioxabicyclo[9.3.1]pentadec-9-en-3-one is C[C@H]1CCC/C=C\[C@H]2CC[C@H](O[Si](C)(C)C(C)(C)C)[C@H](CC(=O)O1)O2.
What is the InChIKey of (1S,5S,9E,11R,14S)-14-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4,15-dioxabicyclo[9.3.1]pentadec-9-en-3-one?
The InChIKey is NZHXSEGISWJNTL-HMOITEHOSA-N. The full InChI is InChI=1S/C20H36O4Si/c1-15-10-8-7-9-11-16-12-13-17(18(23-16)14-19(21)22-15)24-25(5,6)20(2,3)4/h9,11,15-18H,7-8,10,12-14H2,1-6H3/b11-9-/t15-,16-,17-,18-/m0/s1.
What are the key properties of (1S,5S,9E,11R,14S)-14-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4,15-dioxabicyclo[9.3.1]pentadec-9-en-3-one?
(1S,5S,9E,11R,14S)-14-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4,15-dioxabicyclo[9.3.1]pentadec-9-en-3-one has a molecular weight of 368.59 g/mol, XLogP of 4.99, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,9E,11R,14S)-14-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4,15-dioxabicyclo[9.3.1]pentadec-9-en-3-one is sourced from PubChem (CID 25224269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).