(1R,4S,9R,14S)-14-[tert-butyl(dimethyl)silyl]oxy-4-hydroxytricyclo[7.4.1.01,6]tetradec-5-en-12-one

C20H34O3Si — CID 99771658

IUPAC(1R,4S,9R,14S)-14-[tert-butyl(dimethyl)silyl]oxy-4-hydroxytricyclo[7.4.1.01,6]tetradec-5-en-12-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1[C@H]2CCC(=O)C[C@@]13CC[C@H](O)C=C3CC2
InChIInChI=1S/C20H34O3Si/c1-19(2,3)24(4,5)23-18-14-6-8-15-12-16(21)10-11-20(15,18)13-17(22)9-7-14/h12,14,16,18,21H,6-11,13H2,1-5H3/t14-,16+,18+,20-/m1/s1
InChIKeyLVULAKOIKJUWQX-VKSDOSABSA-N
MW350.58 g/mol
LogP4.61
Rot. Bonds2

About (1R,4S,9R,14S)-14-[tert-butyl(dimethyl)silyl]oxy-4-hydroxytricyclo[7.4.1.01,6]tetradec-5-en-12-one

(1R,4S,9R,14S)-14-[tert-butyl(dimethyl)silyl]oxy-4-hydroxytricyclo[7.4.1.01,6]tetradec-5-en-12-one (PubChem CID 99771658) has the molecular formula C20H34O3Si and a molecular weight of 350.58 g/mol. Its IUPAC name is (1R,4S,9R,14S)-14-[tert-butyl(dimethyl)silyl]oxy-4-hydroxytricyclo[7.4.1.01,6]tetradec-5-en-12-one.

Molecular Properties

Compound Name(1R,4S,9R,14S)-14-[tert-butyl(dimethyl)silyl]oxy-4-hydroxytricyclo[7.4.1.01,6]tetradec-5-en-12-one
PubChem CID99771658
Molecular FormulaC20H34O3Si
Molecular Weight350.58 g/mol
Exact Mass350.23
IUPAC Name(1R,4S,9R,14S)-14-[tert-butyl(dimethyl)silyl]oxy-4-hydroxytricyclo[7.4.1.01,6]tetradec-5-en-12-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1[C@H]2CCC(=O)C[C@@]13CC[C@H](O)C=C3CC2
InChIInChI=1S/C20H34O3Si/c1-19(2,3)24(4,5)23-18-14-6-8-15-12-16(21)10-11-20(15,18)13-17(22)9-7-14/h12,14,16,18,21H,6-11,13H2,1-5H3/t14-,16+,18+,20-/m1/s1
InChIKeyLVULAKOIKJUWQX-VKSDOSABSA-N
XLogP4.61
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.58
LogP ≤ 54.61
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'}

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,9R,14S)-14-[tert-butyl(dimethyl)silyl]oxy-4-hydroxytricyclo[7.4.1.01,6]tetradec-5-en-12-one?
The IUPAC name of (1R,4S,9R,14S)-14-[tert-butyl(dimethyl)silyl]oxy-4-hydroxytricyclo[7.4.1.01,6]tetradec-5-en-12-one (CID 99771658) is (1R,4S,9R,14S)-14-[tert-butyl(dimethyl)silyl]oxy-4-hydroxytricyclo[7.4.1.01,6]tetradec-5-en-12-one.
What is the SMILES notation for (1R,4S,9R,14S)-14-[tert-butyl(dimethyl)silyl]oxy-4-hydroxytricyclo[7.4.1.01,6]tetradec-5-en-12-one?
The canonical SMILES for (1R,4S,9R,14S)-14-[tert-butyl(dimethyl)silyl]oxy-4-hydroxytricyclo[7.4.1.01,6]tetradec-5-en-12-one is CC(C)(C)[Si](C)(C)O[C@H]1[C@H]2CCC(=O)C[C@@]13CC[C@H](O)C=C3CC2.
What is the InChIKey of (1R,4S,9R,14S)-14-[tert-butyl(dimethyl)silyl]oxy-4-hydroxytricyclo[7.4.1.01,6]tetradec-5-en-12-one?
The InChIKey is LVULAKOIKJUWQX-VKSDOSABSA-N. The full InChI is InChI=1S/C20H34O3Si/c1-19(2,3)24(4,5)23-18-14-6-8-15-12-16(21)10-11-20(15,18)13-17(22)9-7-14/h12,14,16,18,21H,6-11,13H2,1-5H3/t14-,16+,18+,20-/m1/s1.
What are the key properties of (1R,4S,9R,14S)-14-[tert-butyl(dimethyl)silyl]oxy-4-hydroxytricyclo[7.4.1.01,6]tetradec-5-en-12-one?
(1R,4S,9R,14S)-14-[tert-butyl(dimethyl)silyl]oxy-4-hydroxytricyclo[7.4.1.01,6]tetradec-5-en-12-one has a molecular weight of 350.58 g/mol, XLogP of 4.61, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,9R,14S)-14-[tert-butyl(dimethyl)silyl]oxy-4-hydroxytricyclo[7.4.1.01,6]tetradec-5-en-12-one is sourced from PubChem (CID 99771658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).