(1R,2S,6S,7R,8S)-6-[tert-butyl(dimethyl)silyl]oxy-2-prop-2-enyltricyclo[6.2.1.02,7]undeca-4,9-dien-3-one

C20H30O2Si — CID 102454544

IUPAC(1R,2S,6S,7R,8S)-6-[tert-butyl(dimethyl)silyl]oxy-2-prop-2-enyltricyclo[6.2.1.02,7]undeca-4,9-dien-3-one
SMILESC=CC[C@@]12C(=O)C=C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C20H30O2Si/c1-7-12-20-15-9-8-14(13-15)18(20)16(10-11-17(20)21)22-23(5,6)19(2,3)4/h7-11,14-16,18H,1,12-13H2,2-6H3/t14-,15+,16+,18+,20-/m1/s1
InChIKeyMTXOYNYSQDYRJD-POSZSDEYSA-N
MW330.54 g/mol
LogP4.90
Rot. Bonds4

About (1R,2S,6S,7R,8S)-6-[tert-butyl(dimethyl)silyl]oxy-2-prop-2-enyltricyclo[6.2.1.02,7]undeca-4,9-dien-3-one

(1R,2S,6S,7R,8S)-6-[tert-butyl(dimethyl)silyl]oxy-2-prop-2-enyltricyclo[6.2.1.02,7]undeca-4,9-dien-3-one (PubChem CID 102454544) has the molecular formula C20H30O2Si and a molecular weight of 330.54 g/mol. Its IUPAC name is (1R,2S,6S,7R,8S)-6-[tert-butyl(dimethyl)silyl]oxy-2-prop-2-enyltricyclo[6.2.1.02,7]undeca-4,9-dien-3-one.

Molecular Properties

Compound Name(1R,2S,6S,7R,8S)-6-[tert-butyl(dimethyl)silyl]oxy-2-prop-2-enyltricyclo[6.2.1.02,7]undeca-4,9-dien-3-one
PubChem CID102454544
Molecular FormulaC20H30O2Si
Molecular Weight330.54 g/mol
Exact Mass330.20
IUPAC Name(1R,2S,6S,7R,8S)-6-[tert-butyl(dimethyl)silyl]oxy-2-prop-2-enyltricyclo[6.2.1.02,7]undeca-4,9-dien-3-one
SMILESC=CC[C@@]12C(=O)C=C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C20H30O2Si/c1-7-12-20-15-9-8-14(13-15)18(20)16(10-11-17(20)21)22-23(5,6)19(2,3)4/h7-11,14-16,18H,1,12-13H2,2-6H3/t14-,15+,16+,18+,20-/m1/s1
InChIKeyMTXOYNYSQDYRJD-POSZSDEYSA-N
XLogP4.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.54
LogP ≤ 54.90
H-Bond Donors ≤ 50
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 (1R,2S,6S,7R,8S)-6-[tert-butyl(dimethyl)silyl]oxy-2-prop-2-enyltricyclo[6.2.1.02,7]undeca-4,9-dien-3-one?
The IUPAC name of (1R,2S,6S,7R,8S)-6-[tert-butyl(dimethyl)silyl]oxy-2-prop-2-enyltricyclo[6.2.1.02,7]undeca-4,9-dien-3-one (CID 102454544) is (1R,2S,6S,7R,8S)-6-[tert-butyl(dimethyl)silyl]oxy-2-prop-2-enyltricyclo[6.2.1.02,7]undeca-4,9-dien-3-one.
What is the SMILES notation for (1R,2S,6S,7R,8S)-6-[tert-butyl(dimethyl)silyl]oxy-2-prop-2-enyltricyclo[6.2.1.02,7]undeca-4,9-dien-3-one?
The canonical SMILES for (1R,2S,6S,7R,8S)-6-[tert-butyl(dimethyl)silyl]oxy-2-prop-2-enyltricyclo[6.2.1.02,7]undeca-4,9-dien-3-one is C=CC[C@@]12C(=O)C=C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1[C@@H]1C=C[C@H]2C1.
What is the InChIKey of (1R,2S,6S,7R,8S)-6-[tert-butyl(dimethyl)silyl]oxy-2-prop-2-enyltricyclo[6.2.1.02,7]undeca-4,9-dien-3-one?
The InChIKey is MTXOYNYSQDYRJD-POSZSDEYSA-N. The full InChI is InChI=1S/C20H30O2Si/c1-7-12-20-15-9-8-14(13-15)18(20)16(10-11-17(20)21)22-23(5,6)19(2,3)4/h7-11,14-16,18H,1,12-13H2,2-6H3/t14-,15+,16+,18+,20-/m1/s1.
What are the key properties of (1R,2S,6S,7R,8S)-6-[tert-butyl(dimethyl)silyl]oxy-2-prop-2-enyltricyclo[6.2.1.02,7]undeca-4,9-dien-3-one?
(1R,2S,6S,7R,8S)-6-[tert-butyl(dimethyl)silyl]oxy-2-prop-2-enyltricyclo[6.2.1.02,7]undeca-4,9-dien-3-one has a molecular weight of 330.54 g/mol, XLogP of 4.90, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6S,7R,8S)-6-[tert-butyl(dimethyl)silyl]oxy-2-prop-2-enyltricyclo[6.2.1.02,7]undeca-4,9-dien-3-one is sourced from PubChem (CID 102454544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).