(1S,6S,9R,13R,14Z,17S)-14-[diethoxy(methyl)silyl]-6,13-dimethyl-11,19-dimethylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icos-14-en-7-one

C30H52O5Si — CID 138976282

About (1S,6S,9R,13R,14Z,17S)-14-[diethoxy(methyl)silyl]-6,13-dimethyl-11,19-dimethylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icos-14-en-7-one

(1S,6S,9R,13R,14Z,17S)-14-[diethoxy(methyl)silyl]-6,13-dimethyl-11,19-dimethylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icos-14-en-7-one (PubChem CID 138976282) has the molecular formula C30H52O5Si and a molecular weight of 520.83 g/mol. Its IUPAC name is (1S,6S,9R,13R,14Z,17S)-14-[diethoxy(methyl)silyl]-6,13-dimethyl-11,19-dimethylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icos-14-en-7-one.

Molecular Properties

• Compound Name: (1S,6S,9R,13R,14Z,17S)-14-[diethoxy(methyl)silyl]-6,13-dimethyl-11,19-dimethylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icos-14-en-7-one
• PubChem CID: 138976282
• Molecular Formula: C30H52O5Si
• Molecular Weight: 520.83 g/mol
• Exact Mass: 520.36
• IUPAC Name: (1S,6S,9R,13R,14Z,17S)-14-[diethoxy(methyl)silyl]-6,13-dimethyl-11,19-dimethylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icos-14-en-7-one
• SMILES: C=C1C[C@@H](CCC)OC(=O)[C@@H](C)CCCC[C@@H]2O[C@@H](C/C=C(\[Si](C)(OCC)OCC)[C@H](C)C1)CC2=C
• InChI: InChI=1S/C30H52O5Si/c1-9-14-26-20-22(4)19-25(7)29(36(8,32-10-2)33-11-3)18-17-27-21-24(6)28(34-27)16-13-12-15-23(5)30(31)35-26/h18,23,25-28H,4,6,9-17,19-21H2,1-3,5,7-8H3/b29-18-/t23-,25+,26+,27-,28-/m0/s1
• InChIKey: XYYIMPPEXGVLSE-LXIYIZFZSA-N
• XLogP: 7.60
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.83
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,6S,9R,13R,14Z,17S)-14-[diethoxy(methyl)silyl]-6,13-dimethyl-11,19-dimethylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icos-14-en-7-one?

The IUPAC name of (1S,6S,9R,13R,14Z,17S)-14-[diethoxy(methyl)silyl]-6,13-dimethyl-11,19-dimethylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icos-14-en-7-one (CID 138976282) is (1S,6S,9R,13R,14Z,17S)-14-[diethoxy(methyl)silyl]-6,13-dimethyl-11,19-dimethylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icos-14-en-7-one.

What is the SMILES notation for (1S,6S,9R,13R,14Z,17S)-14-[diethoxy(methyl)silyl]-6,13-dimethyl-11,19-dimethylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icos-14-en-7-one?

The canonical SMILES for (1S,6S,9R,13R,14Z,17S)-14-[diethoxy(methyl)silyl]-6,13-dimethyl-11,19-dimethylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icos-14-en-7-one is C=C1C[C@@H](CCC)OC(=O)[C@@H](C)CCCC[C@@H]2O[C@@H](C/C=C(\[Si](C)(OCC)OCC)[C@H](C)C1)CC2=C.

What is the InChIKey of (1S,6S,9R,13R,14Z,17S)-14-[diethoxy(methyl)silyl]-6,13-dimethyl-11,19-dimethylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icos-14-en-7-one?

The InChIKey is XYYIMPPEXGVLSE-LXIYIZFZSA-N. The full InChI is InChI=1S/C30H52O5Si/c1-9-14-26-20-22(4)19-25(7)29(36(8,32-10-2)33-11-3)18-17-27-21-24(6)28(34-27)16-13-12-15-23(5)30(31)35-26/h18,23,25-28H,4,6,9-17,19-21H2,1-3,5,7-8H3/b29-18-/t23-,25+,26+,27-,28-/m0/s1.

What are the key properties of (1S,6S,9R,13R,14Z,17S)-14-[diethoxy(methyl)silyl]-6,13-dimethyl-11,19-dimethylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icos-14-en-7-one?

(1S,6S,9R,13R,14Z,17S)-14-[diethoxy(methyl)silyl]-6,13-dimethyl-11,19-dimethylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icos-14-en-7-one has a molecular weight of 520.83 g/mol, XLogP of 7.60, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,6S,9R,13R,14Z,17S)-14-[diethoxy(methyl)silyl]-6,13-dimethyl-11,19-dimethylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icos-14-en-7-one is sourced from PubChem (CID 138976282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).