(1S,4S,6R,7S,11S)-10-[(2R)-4-[dimethyl(phenyl)silyl]-2-(2-methyloxiran-2-yl)pent-4-enyl]-6-hydroxy-6-methyl-3-oxatricyclo[5.3.1.04,11]undec-9-ene-2,8-dione

C27H34O5Si — CID 155933435

IUPAC(1S,4S,6R,7S,11S)-10-[(2R)-4-[dimethyl(phenyl)silyl]-2-(2-methyloxiran-2-yl)pent-4-enyl]-6-hydroxy-6-methyl-3-oxatricyclo[5.3.1.04,11]undec-9-ene-2,8-dione
SMILESC=C(CC(CC1=CC(=O)[C@H]2[C@H]3[C@@H]1C(=O)O[C@H]3C[C@@]2(C)O)C1(C)CO1)[Si](C)(C)c1ccccc1
InChIInChI=1S/C27H34O5Si/c1-16(33(4,5)19-9-7-6-8-10-19)11-18(27(3)15-31-27)12-17-13-20(28)24-23-21(14-26(24,2)30)32-25(29)22(17)23/h6-10,13,18,21-24,30H,1,11-12,14-15H2,2-5H3/t18?,21-,22+,23+,24-,26+,27?/m0/s1
InChIKeyQKMDMVIBQVGUSK-UNGBONSASA-N
MW466.65 g/mol
LogP3.32
Rot. Bonds7

About (1S,4S,6R,7S,11S)-10-[(2R)-4-[dimethyl(phenyl)silyl]-2-(2-methyloxiran-2-yl)pent-4-enyl]-6-hydroxy-6-methyl-3-oxatricyclo[5.3.1.04,11]undec-9-ene-2,8-dione

(1S,4S,6R,7S,11S)-10-[(2R)-4-[dimethyl(phenyl)silyl]-2-(2-methyloxiran-2-yl)pent-4-enyl]-6-hydroxy-6-methyl-3-oxatricyclo[5.3.1.04,11]undec-9-ene-2,8-dione (PubChem CID 155933435) has the molecular formula C27H34O5Si and a molecular weight of 466.65 g/mol. Its IUPAC name is (1S,4S,6R,7S,11S)-10-[(2R)-4-[dimethyl(phenyl)silyl]-2-(2-methyloxiran-2-yl)pent-4-enyl]-6-hydroxy-6-methyl-3-oxatricyclo[5.3.1.04,11]undec-9-ene-2,8-dione.

Molecular Properties

Compound Name(1S,4S,6R,7S,11S)-10-[(2R)-4-[dimethyl(phenyl)silyl]-2-(2-methyloxiran-2-yl)pent-4-enyl]-6-hydroxy-6-methyl-3-oxatricyclo[5.3.1.04,11]undec-9-ene-2,8-dione
PubChem CID155933435
Molecular FormulaC27H34O5Si
Molecular Weight466.65 g/mol
Exact Mass466.22
IUPAC Name(1S,4S,6R,7S,11S)-10-[(2R)-4-[dimethyl(phenyl)silyl]-2-(2-methyloxiran-2-yl)pent-4-enyl]-6-hydroxy-6-methyl-3-oxatricyclo[5.3.1.04,11]undec-9-ene-2,8-dione
SMILESC=C(CC(CC1=CC(=O)[C@H]2[C@H]3[C@@H]1C(=O)O[C@H]3C[C@@]2(C)O)C1(C)CO1)[Si](C)(C)c1ccccc1
InChIInChI=1S/C27H34O5Si/c1-16(33(4,5)19-9-7-6-8-10-19)11-18(27(3)15-31-27)12-17-13-20(28)24-23-21(14-26(24,2)30)32-25(29)22(17)23/h6-10,13,18,21-24,30H,1,11-12,14-15H2,2-5H3/t18?,21-,22+,23+,24-,26+,27?/m0/s1
InChIKeyQKMDMVIBQVGUSK-UNGBONSASA-N
XLogP3.32
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.65
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1S,4S,6R,7S,11S)-10-[(2R)-4-[dimethyl(phenyl)silyl]-2-(2-methyloxiran-2-yl)pent-4-enyl]-6-hydroxy-6-methyl-3-oxatricyclo[5.3.1.04,11]undec-9-ene-2,8-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,6R,7S,11S)-10-[(2R)-4-[dimethyl(phenyl)silyl]-2-(2-methyloxiran-2-yl)pent-4-enyl]-6-hydroxy-6-methyl-3-oxatricyclo[5.3.1.04,11]undec-9-ene-2,8-dione?
The IUPAC name of (1S,4S,6R,7S,11S)-10-[(2R)-4-[dimethyl(phenyl)silyl]-2-(2-methyloxiran-2-yl)pent-4-enyl]-6-hydroxy-6-methyl-3-oxatricyclo[5.3.1.04,11]undec-9-ene-2,8-dione (CID 155933435) is (1S,4S,6R,7S,11S)-10-[(2R)-4-[dimethyl(phenyl)silyl]-2-(2-methyloxiran-2-yl)pent-4-enyl]-6-hydroxy-6-methyl-3-oxatricyclo[5.3.1.04,11]undec-9-ene-2,8-dione.
What is the SMILES notation for (1S,4S,6R,7S,11S)-10-[(2R)-4-[dimethyl(phenyl)silyl]-2-(2-methyloxiran-2-yl)pent-4-enyl]-6-hydroxy-6-methyl-3-oxatricyclo[5.3.1.04,11]undec-9-ene-2,8-dione?
The canonical SMILES for (1S,4S,6R,7S,11S)-10-[(2R)-4-[dimethyl(phenyl)silyl]-2-(2-methyloxiran-2-yl)pent-4-enyl]-6-hydroxy-6-methyl-3-oxatricyclo[5.3.1.04,11]undec-9-ene-2,8-dione is C=C(CC(CC1=CC(=O)[C@H]2[C@H]3[C@@H]1C(=O)O[C@H]3C[C@@]2(C)O)C1(C)CO1)[Si](C)(C)c1ccccc1.
What is the InChIKey of (1S,4S,6R,7S,11S)-10-[(2R)-4-[dimethyl(phenyl)silyl]-2-(2-methyloxiran-2-yl)pent-4-enyl]-6-hydroxy-6-methyl-3-oxatricyclo[5.3.1.04,11]undec-9-ene-2,8-dione?
The InChIKey is QKMDMVIBQVGUSK-UNGBONSASA-N. The full InChI is InChI=1S/C27H34O5Si/c1-16(33(4,5)19-9-7-6-8-10-19)11-18(27(3)15-31-27)12-17-13-20(28)24-23-21(14-26(24,2)30)32-25(29)22(17)23/h6-10,13,18,21-24,30H,1,11-12,14-15H2,2-5H3/t18?,21-,22+,23+,24-,26+,27?/m0/s1.
What are the key properties of (1S,4S,6R,7S,11S)-10-[(2R)-4-[dimethyl(phenyl)silyl]-2-(2-methyloxiran-2-yl)pent-4-enyl]-6-hydroxy-6-methyl-3-oxatricyclo[5.3.1.04,11]undec-9-ene-2,8-dione?
(1S,4S,6R,7S,11S)-10-[(2R)-4-[dimethyl(phenyl)silyl]-2-(2-methyloxiran-2-yl)pent-4-enyl]-6-hydroxy-6-methyl-3-oxatricyclo[5.3.1.04,11]undec-9-ene-2,8-dione has a molecular weight of 466.65 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,6R,7S,11S)-10-[(2R)-4-[dimethyl(phenyl)silyl]-2-(2-methyloxiran-2-yl)pent-4-enyl]-6-hydroxy-6-methyl-3-oxatricyclo[5.3.1.04,11]undec-9-ene-2,8-dione is sourced from PubChem (CID 155933435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).