(1S,2R,5S,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-7-[(E)-2-methoxyethenyl]-2,5-dimethyltricyclo[5.3.0.02,5]deca-3,8-dien-1-ol

C21H34O3Si — CID 101397283

IUPAC(1S,2R,5S,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-7-[(E)-2-methoxyethenyl]-2,5-dimethyltricyclo[5.3.0.02,5]deca-3,8-dien-1-ol
SMILESCO/C=C/[C@@]12C=CC[C@]1(O)[C@]1(C)C=C[C@]1(C)[C@@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H34O3Si/c1-17(2,3)25(7,8)24-16-18(4)12-13-19(18,5)21(22)11-9-10-20(16,21)14-15-23-6/h9-10,12-16,22H,11H2,1-8H3/b15-14+/t16-,18+,19+,20+,21-/m0/s1
InChIKeyNMEJDMFPQURMOQ-DCQUIELGSA-N
MW362.59 g/mol
LogP4.81
Rot. Bonds4

About (1S,2R,5S,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-7-[(E)-2-methoxyethenyl]-2,5-dimethyltricyclo[5.3.0.02,5]deca-3,8-dien-1-ol

(1S,2R,5S,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-7-[(E)-2-methoxyethenyl]-2,5-dimethyltricyclo[5.3.0.02,5]deca-3,8-dien-1-ol (PubChem CID 101397283) has the molecular formula C21H34O3Si and a molecular weight of 362.59 g/mol. Its IUPAC name is (1S,2R,5S,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-7-[(E)-2-methoxyethenyl]-2,5-dimethyltricyclo[5.3.0.02,5]deca-3,8-dien-1-ol.

Molecular Properties

Compound Name(1S,2R,5S,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-7-[(E)-2-methoxyethenyl]-2,5-dimethyltricyclo[5.3.0.02,5]deca-3,8-dien-1-ol
PubChem CID101397283
Molecular FormulaC21H34O3Si
Molecular Weight362.59 g/mol
Exact Mass362.23
IUPAC Name(1S,2R,5S,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-7-[(E)-2-methoxyethenyl]-2,5-dimethyltricyclo[5.3.0.02,5]deca-3,8-dien-1-ol
SMILESCO/C=C/[C@@]12C=CC[C@]1(O)[C@]1(C)C=C[C@]1(C)[C@@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H34O3Si/c1-17(2,3)25(7,8)24-16-18(4)12-13-19(18,5)21(22)11-9-10-20(16,21)14-15-23-6/h9-10,12-16,22H,11H2,1-8H3/b15-14+/t16-,18+,19+,20+,21-/m0/s1
InChIKeyNMEJDMFPQURMOQ-DCQUIELGSA-N
XLogP4.81
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.59
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 (1S,2R,5S,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-7-[(E)-2-methoxyethenyl]-2,5-dimethyltricyclo[5.3.0.02,5]deca-3,8-dien-1-ol?
The IUPAC name of (1S,2R,5S,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-7-[(E)-2-methoxyethenyl]-2,5-dimethyltricyclo[5.3.0.02,5]deca-3,8-dien-1-ol (CID 101397283) is (1S,2R,5S,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-7-[(E)-2-methoxyethenyl]-2,5-dimethyltricyclo[5.3.0.02,5]deca-3,8-dien-1-ol.
What is the SMILES notation for (1S,2R,5S,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-7-[(E)-2-methoxyethenyl]-2,5-dimethyltricyclo[5.3.0.02,5]deca-3,8-dien-1-ol?
The canonical SMILES for (1S,2R,5S,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-7-[(E)-2-methoxyethenyl]-2,5-dimethyltricyclo[5.3.0.02,5]deca-3,8-dien-1-ol is CO/C=C/[C@@]12C=CC[C@]1(O)[C@]1(C)C=C[C@]1(C)[C@@H]2O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (1S,2R,5S,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-7-[(E)-2-methoxyethenyl]-2,5-dimethyltricyclo[5.3.0.02,5]deca-3,8-dien-1-ol?
The InChIKey is NMEJDMFPQURMOQ-DCQUIELGSA-N. The full InChI is InChI=1S/C21H34O3Si/c1-17(2,3)25(7,8)24-16-18(4)12-13-19(18,5)21(22)11-9-10-20(16,21)14-15-23-6/h9-10,12-16,22H,11H2,1-8H3/b15-14+/t16-,18+,19+,20+,21-/m0/s1.
What are the key properties of (1S,2R,5S,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-7-[(E)-2-methoxyethenyl]-2,5-dimethyltricyclo[5.3.0.02,5]deca-3,8-dien-1-ol?
(1S,2R,5S,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-7-[(E)-2-methoxyethenyl]-2,5-dimethyltricyclo[5.3.0.02,5]deca-3,8-dien-1-ol has a molecular weight of 362.59 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-7-[(E)-2-methoxyethenyl]-2,5-dimethyltricyclo[5.3.0.02,5]deca-3,8-dien-1-ol is sourced from PubChem (CID 101397283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).