(3R,5S,8R)-14-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-8,15,15-trimethyltricyclo[9.3.1.03,8]pentadec-13-ene-4,9-dione

C26H44O5Si — CID 117070416

About (3R,5S,8R)-14-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-8,15,15-trimethyltricyclo[9.3.1.03,8]pentadec-13-ene-4,9-dione

(3R,5S,8R)-14-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-8,15,15-trimethyltricyclo[9.3.1.03,8]pentadec-13-ene-4,9-dione (PubChem CID 117070416) has the molecular formula C26H44O5Si and a molecular weight of 464.72 g/mol. Its IUPAC name is (3R,5S,8R)-14-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-8,15,15-trimethyltricyclo[9.3.1.03,8]pentadec-13-ene-4,9-dione.

Molecular Properties

• Compound Name: (3R,5S,8R)-14-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-8,15,15-trimethyltricyclo[9.3.1.03,8]pentadec-13-ene-4,9-dione
• PubChem CID: 117070416
• Molecular Formula: C26H44O5Si
• Molecular Weight: 464.72 g/mol
• Exact Mass: 464.30
• IUPAC Name: (3R,5S,8R)-14-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-8,15,15-trimethyltricyclo[9.3.1.03,8]pentadec-13-ene-4,9-dione
• SMILES: COCO[C@H]1CC[C@@]2(C)C(=O)CC3CC=C(O[Si](C)(C)C(C)(C)C)C(C[C@H]2C1=O)C3(C)C
• InChI: InChI=1S/C26H44O5Si/c1-24(2,3)32(8,9)31-20-11-10-17-14-22(27)26(6)13-12-21(30-16-29-7)23(28)19(26)15-18(20)25(17,4)5/h11,17-19,21H,10,12-16H2,1-9H3/t17?,18?,19-,21-,26+/m0/s1
• InChIKey: DQBVXOXRRPLNFM-UPUSWZCISA-N
• XLogP: 5.89
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.72
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,5S,8R)-14-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-8,15,15-trimethyltricyclo[9.3.1.03,8]pentadec-13-ene-4,9-dione?

The IUPAC name of (3R,5S,8R)-14-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-8,15,15-trimethyltricyclo[9.3.1.03,8]pentadec-13-ene-4,9-dione (CID 117070416) is (3R,5S,8R)-14-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-8,15,15-trimethyltricyclo[9.3.1.03,8]pentadec-13-ene-4,9-dione.

What is the SMILES notation for (3R,5S,8R)-14-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-8,15,15-trimethyltricyclo[9.3.1.03,8]pentadec-13-ene-4,9-dione?

The canonical SMILES for (3R,5S,8R)-14-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-8,15,15-trimethyltricyclo[9.3.1.03,8]pentadec-13-ene-4,9-dione is COCO[C@H]1CC[C@@]2(C)C(=O)CC3CC=C(O[Si](C)(C)C(C)(C)C)C(C[C@H]2C1=O)C3(C)C.

What is the InChIKey of (3R,5S,8R)-14-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-8,15,15-trimethyltricyclo[9.3.1.03,8]pentadec-13-ene-4,9-dione?

The InChIKey is DQBVXOXRRPLNFM-UPUSWZCISA-N. The full InChI is InChI=1S/C26H44O5Si/c1-24(2,3)32(8,9)31-20-11-10-17-14-22(27)26(6)13-12-21(30-16-29-7)23(28)19(26)15-18(20)25(17,4)5/h11,17-19,21H,10,12-16H2,1-9H3/t17?,18?,19-,21-,26+/m0/s1.

What are the key properties of (3R,5S,8R)-14-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-8,15,15-trimethyltricyclo[9.3.1.03,8]pentadec-13-ene-4,9-dione?

(3R,5S,8R)-14-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-8,15,15-trimethyltricyclo[9.3.1.03,8]pentadec-13-ene-4,9-dione has a molecular weight of 464.72 g/mol, XLogP of 5.89, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5S,8R)-14-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-8,15,15-trimethyltricyclo[9.3.1.03,8]pentadec-13-ene-4,9-dione is sourced from PubChem (CID 117070416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).