(1S,7S,9Z,11S,14S)-14-[tert-butyl(dimethyl)silyl]oxy-10-methyltricyclo[9.3.0.03,7]tetradeca-3,9-dien-5-one

C21H34O2Si — CID 10593724

IUPAC(1S,7S,9Z,11S,14S)-14-[tert-butyl(dimethyl)silyl]oxy-10-methyltricyclo[9.3.0.03,7]tetradeca-3,9-dien-5-one
SMILESC/C1=C/C[C@H]2CC(=O)C=C2C[C@@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@H]12
InChIInChI=1S/C21H34O2Si/c1-14-7-8-15-11-17(22)12-16(15)13-19-18(14)9-10-20(19)23-24(5,6)21(2,3)4/h7,12,15,18-20H,8-11,13H2,1-6H3/b14-7-/t15-,18+,19-,20-/m0/s1
InChIKeyJKFSESQVDXSSNZ-HBHZWSPASA-N
MW346.59 g/mol
LogP5.66
Rot. Bonds2

About (1S,7S,9Z,11S,14S)-14-[tert-butyl(dimethyl)silyl]oxy-10-methyltricyclo[9.3.0.03,7]tetradeca-3,9-dien-5-one

(1S,7S,9Z,11S,14S)-14-[tert-butyl(dimethyl)silyl]oxy-10-methyltricyclo[9.3.0.03,7]tetradeca-3,9-dien-5-one (PubChem CID 10593724) has the molecular formula C21H34O2Si and a molecular weight of 346.59 g/mol. Its IUPAC name is (1S,7S,9Z,11S,14S)-14-[tert-butyl(dimethyl)silyl]oxy-10-methyltricyclo[9.3.0.03,7]tetradeca-3,9-dien-5-one.

Molecular Properties

Compound Name(1S,7S,9Z,11S,14S)-14-[tert-butyl(dimethyl)silyl]oxy-10-methyltricyclo[9.3.0.03,7]tetradeca-3,9-dien-5-one
PubChem CID10593724
Molecular FormulaC21H34O2Si
Molecular Weight346.59 g/mol
Exact Mass346.23
IUPAC Name(1S,7S,9Z,11S,14S)-14-[tert-butyl(dimethyl)silyl]oxy-10-methyltricyclo[9.3.0.03,7]tetradeca-3,9-dien-5-one
SMILESC/C1=C/C[C@H]2CC(=O)C=C2C[C@@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@H]12
InChIInChI=1S/C21H34O2Si/c1-14-7-8-15-11-17(22)12-16(15)13-19-18(14)9-10-20(19)23-24(5,6)21(2,3)4/h7,12,15,18-20H,8-11,13H2,1-6H3/b14-7-/t15-,18+,19-,20-/m0/s1
InChIKeyJKFSESQVDXSSNZ-HBHZWSPASA-N
XLogP5.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.59
LogP ≤ 55.66
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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Related Compounds

1-[(1R,2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-pent-2-enyl]cyclopentyl]propan-2-one
CID 11301783
(12R,13R,15R)-13-[tert-butyl(dimethyl)silyl]oxy-15-propan-2-ylbicyclo[10.2.1]pentadec-1(14)-en-3-one
CID 11372788
1-[(1R,2S,3S,4S)-3-[2-tri(propan-2-yl)silyloxyethyl]-2-bicyclo[2.2.1]hept-5-enyl]prop-2-en-1-one
CID 11703011
3-[4-[Tert-butyl(dimethyl)silyl]oxy-2-ethylbutyl]cyclopent-2-en-1-one
CID 49793347
(1R,7R,10R,11R)-10-[tert-butyl(dimethyl)silyl]oxytricyclo[5.3.2.04,11]dodec-4-en-6-one
CID 53348302
(1R,3aR,8Z,9aR)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3,3a,4,6,7,9a-hexahydro-1H-cyclopenta[8]annulen-5-one
CID 53472949
(4R)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-1,4,6,6a-tetrahydropentalen-2-one
CID 100993791
(4S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-1,4,6,6a-tetrahydropentalen-2-one
CID 100993792
methyl (E)-5-[(1S,2S,3aS,6aR)-4-oxo-1-[2-tri(propan-2-yl)silyloxyethyl]-2,3,3a,6a-tetrahydro-1H-pentalen-2-yl]pent-4-enoate
CID 102182794
(1S,3aR,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-3a,5,5,7a-tetramethyl-2,3,6,7-tetrahydro-1H-cyclopenta[a]pentalen-4-one
CID 134865090
(5R,6S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(Z,5S)-5-methoxyhept-2-enyl]-3-trimethylsilyl-4,5,6,6a-tetrahydro-1H-pentalen-2-one
CID 134982897
(1S,7S,9Z,14S)-14-[tert-butyl(dimethyl)silyl]peroxy-10-methyl-6-[(2S)-6-methylhept-5-en-2-yl]tricyclo[9.3.0.03,7]tetradeca-3,9-dien-5-one
CID 139250127

Frequently Asked Questions

What is the IUPAC name of (1S,7S,9Z,11S,14S)-14-[tert-butyl(dimethyl)silyl]oxy-10-methyltricyclo[9.3.0.03,7]tetradeca-3,9-dien-5-one?
The IUPAC name of (1S,7S,9Z,11S,14S)-14-[tert-butyl(dimethyl)silyl]oxy-10-methyltricyclo[9.3.0.03,7]tetradeca-3,9-dien-5-one (CID 10593724) is (1S,7S,9Z,11S,14S)-14-[tert-butyl(dimethyl)silyl]oxy-10-methyltricyclo[9.3.0.03,7]tetradeca-3,9-dien-5-one.
What is the SMILES notation for (1S,7S,9Z,11S,14S)-14-[tert-butyl(dimethyl)silyl]oxy-10-methyltricyclo[9.3.0.03,7]tetradeca-3,9-dien-5-one?
The canonical SMILES for (1S,7S,9Z,11S,14S)-14-[tert-butyl(dimethyl)silyl]oxy-10-methyltricyclo[9.3.0.03,7]tetradeca-3,9-dien-5-one is C/C1=C/C[C@H]2CC(=O)C=C2C[C@@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@H]12.
What is the InChIKey of (1S,7S,9Z,11S,14S)-14-[tert-butyl(dimethyl)silyl]oxy-10-methyltricyclo[9.3.0.03,7]tetradeca-3,9-dien-5-one?
The InChIKey is JKFSESQVDXSSNZ-HBHZWSPASA-N. The full InChI is InChI=1S/C21H34O2Si/c1-14-7-8-15-11-17(22)12-16(15)13-19-18(14)9-10-20(19)23-24(5,6)21(2,3)4/h7,12,15,18-20H,8-11,13H2,1-6H3/b14-7-/t15-,18+,19-,20-/m0/s1.
What are the key properties of (1S,7S,9Z,11S,14S)-14-[tert-butyl(dimethyl)silyl]oxy-10-methyltricyclo[9.3.0.03,7]tetradeca-3,9-dien-5-one?
(1S,7S,9Z,11S,14S)-14-[tert-butyl(dimethyl)silyl]oxy-10-methyltricyclo[9.3.0.03,7]tetradeca-3,9-dien-5-one has a molecular weight of 346.59 g/mol, XLogP of 5.66, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7S,9Z,11S,14S)-14-[tert-butyl(dimethyl)silyl]oxy-10-methyltricyclo[9.3.0.03,7]tetradeca-3,9-dien-5-one is sourced from PubChem (CID 10593724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).