(3R,4S)-14-[tert-butyl(dimethyl)silyl]oxy-3-methyltricyclo[7.4.1.01,5]tetradec-5-en-4-ol

C21H38O2Si — CID 117069988

IUPAC(3R,4S)-14-[tert-butyl(dimethyl)silyl]oxy-3-methyltricyclo[7.4.1.01,5]tetradec-5-en-4-ol
SMILESC[C@@H]1CC23CCCCC(CCC=C2[C@H]1O)C3O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H38O2Si/c1-15-14-21-13-8-7-10-16(11-9-12-17(21)18(15)22)19(21)23-24(5,6)20(2,3)4/h12,15-16,18-19,22H,7-11,13-14H2,1-6H3/t15-,16?,18+,19?,21?/m1/s1
InChIKeyVPDAVBUXKAGDQF-DQBJTJSTSA-N
MW350.62 g/mol
LogP5.67
Rot. Bonds2

About (3R,4S)-14-[tert-butyl(dimethyl)silyl]oxy-3-methyltricyclo[7.4.1.01,5]tetradec-5-en-4-ol

(3R,4S)-14-[tert-butyl(dimethyl)silyl]oxy-3-methyltricyclo[7.4.1.01,5]tetradec-5-en-4-ol (PubChem CID 117069988) has the molecular formula C21H38O2Si and a molecular weight of 350.62 g/mol. Its IUPAC name is (3R,4S)-14-[tert-butyl(dimethyl)silyl]oxy-3-methyltricyclo[7.4.1.01,5]tetradec-5-en-4-ol.

Molecular Properties

Compound Name(3R,4S)-14-[tert-butyl(dimethyl)silyl]oxy-3-methyltricyclo[7.4.1.01,5]tetradec-5-en-4-ol
PubChem CID117069988
Molecular FormulaC21H38O2Si
Molecular Weight350.62 g/mol
Exact Mass350.26
IUPAC Name(3R,4S)-14-[tert-butyl(dimethyl)silyl]oxy-3-methyltricyclo[7.4.1.01,5]tetradec-5-en-4-ol
SMILESC[C@@H]1CC23CCCCC(CCC=C2[C@H]1O)C3O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H38O2Si/c1-15-14-21-13-8-7-10-16(11-9-12-17(21)18(15)22)19(21)23-24(5,6)20(2,3)4/h12,15-16,18-19,22H,7-11,13-14H2,1-6H3/t15-,16?,18+,19?,21?/m1/s1
InChIKeyVPDAVBUXKAGDQF-DQBJTJSTSA-N
XLogP5.67
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.62
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (3R,4S)-14-[tert-butyl(dimethyl)silyl]oxy-3-methyltricyclo[7.4.1.01,5]tetradec-5-en-4-ol?
The IUPAC name of (3R,4S)-14-[tert-butyl(dimethyl)silyl]oxy-3-methyltricyclo[7.4.1.01,5]tetradec-5-en-4-ol (CID 117069988) is (3R,4S)-14-[tert-butyl(dimethyl)silyl]oxy-3-methyltricyclo[7.4.1.01,5]tetradec-5-en-4-ol.
What is the SMILES notation for (3R,4S)-14-[tert-butyl(dimethyl)silyl]oxy-3-methyltricyclo[7.4.1.01,5]tetradec-5-en-4-ol?
The canonical SMILES for (3R,4S)-14-[tert-butyl(dimethyl)silyl]oxy-3-methyltricyclo[7.4.1.01,5]tetradec-5-en-4-ol is C[C@@H]1CC23CCCCC(CCC=C2[C@H]1O)C3O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3R,4S)-14-[tert-butyl(dimethyl)silyl]oxy-3-methyltricyclo[7.4.1.01,5]tetradec-5-en-4-ol?
The InChIKey is VPDAVBUXKAGDQF-DQBJTJSTSA-N. The full InChI is InChI=1S/C21H38O2Si/c1-15-14-21-13-8-7-10-16(11-9-12-17(21)18(15)22)19(21)23-24(5,6)20(2,3)4/h12,15-16,18-19,22H,7-11,13-14H2,1-6H3/t15-,16?,18+,19?,21?/m1/s1.
What are the key properties of (3R,4S)-14-[tert-butyl(dimethyl)silyl]oxy-3-methyltricyclo[7.4.1.01,5]tetradec-5-en-4-ol?
(3R,4S)-14-[tert-butyl(dimethyl)silyl]oxy-3-methyltricyclo[7.4.1.01,5]tetradec-5-en-4-ol has a molecular weight of 350.62 g/mol, XLogP of 5.67, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-14-[tert-butyl(dimethyl)silyl]oxy-3-methyltricyclo[7.4.1.01,5]tetradec-5-en-4-ol is sourced from PubChem (CID 117069988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).