(1S,3R,4R)-1-[(2R,5S)-5-[(3E,5R)-2,5-dimethylhepta-3,6-dien-2-yl]-2-methyloxolan-2-yl]-4-methyl-1,3-bis(triethylsilyloxy)hept-6-en-2-one

C34H64O4Si2 — CID 135010684

About (1S,3R,4R)-1-[(2R,5S)-5-[(3E,5R)-2,5-dimethylhepta-3,6-dien-2-yl]-2-methyloxolan-2-yl]-4-methyl-1,3-bis(triethylsilyloxy)hept-6-en-2-one

(1S,3R,4R)-1-[(2R,5S)-5-[(3E,5R)-2,5-dimethylhepta-3,6-dien-2-yl]-2-methyloxolan-2-yl]-4-methyl-1,3-bis(triethylsilyloxy)hept-6-en-2-one (PubChem CID 135010684) has the molecular formula C34H64O4Si2 and a molecular weight of 593.05 g/mol. Its IUPAC name is (1S,3R,4R)-1-[(2R,5S)-5-[(3E,5R)-2,5-dimethylhepta-3,6-dien-2-yl]-2-methyloxolan-2-yl]-4-methyl-1,3-bis(triethylsilyloxy)hept-6-en-2-one.

Molecular Properties

• Compound Name: (1S,3R,4R)-1-[(2R,5S)-5-[(3E,5R)-2,5-dimethylhepta-3,6-dien-2-yl]-2-methyloxolan-2-yl]-4-methyl-1,3-bis(triethylsilyloxy)hept-6-en-2-one
• PubChem CID: 135010684
• Molecular Formula: C34H64O4Si2
• Molecular Weight: 593.05 g/mol
• Exact Mass: 592.43
• IUPAC Name: (1S,3R,4R)-1-[(2R,5S)-5-[(3E,5R)-2,5-dimethylhepta-3,6-dien-2-yl]-2-methyloxolan-2-yl]-4-methyl-1,3-bis(triethylsilyloxy)hept-6-en-2-one
• SMILES: C=CC[C@@H](C)[C@@H](O[Si](CC)(CC)CC)C(=O)[C@@H](O[Si](CC)(CC)CC)[C@@]1(C)CC[C@@H](C(C)(C)/C=C/[C@H](C)C=C)O1
• InChI: InChI=1S/C34H64O4Si2/c1-14-22-28(10)31(37-39(16-3,17-4)18-5)30(35)32(38-40(19-6,20-7)21-8)34(13)26-24-29(36-34)33(11,12)25-23-27(9)15-2/h14-15,23,25,27-29,31-32H,1-2,16-22,24,26H2,3-13H3/b25-23+/t27-,28-,29+,31-,32-,34-/m1/s1
• InChIKey: CQTYMGAKRMKJGJ-ANOMHIIBSA-N
• XLogP: 9.89
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 20
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.05
LogP ≤ 5	9.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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,3R,4R)-1-[(2R,5S)-5-[(3E,5R)-2,5-dimethylhepta-3,6-dien-2-yl]-2-methyloxolan-2-yl]-4-methyl-1,3-bis(triethylsilyloxy)hept-6-en-2-one?

The IUPAC name of (1S,3R,4R)-1-[(2R,5S)-5-[(3E,5R)-2,5-dimethylhepta-3,6-dien-2-yl]-2-methyloxolan-2-yl]-4-methyl-1,3-bis(triethylsilyloxy)hept-6-en-2-one (CID 135010684) is (1S,3R,4R)-1-[(2R,5S)-5-[(3E,5R)-2,5-dimethylhepta-3,6-dien-2-yl]-2-methyloxolan-2-yl]-4-methyl-1,3-bis(triethylsilyloxy)hept-6-en-2-one.

What is the SMILES notation for (1S,3R,4R)-1-[(2R,5S)-5-[(3E,5R)-2,5-dimethylhepta-3,6-dien-2-yl]-2-methyloxolan-2-yl]-4-methyl-1,3-bis(triethylsilyloxy)hept-6-en-2-one?

The canonical SMILES for (1S,3R,4R)-1-[(2R,5S)-5-[(3E,5R)-2,5-dimethylhepta-3,6-dien-2-yl]-2-methyloxolan-2-yl]-4-methyl-1,3-bis(triethylsilyloxy)hept-6-en-2-one is C=CC[C@@H](C)[C@@H](O[Si](CC)(CC)CC)C(=O)[C@@H](O[Si](CC)(CC)CC)[C@@]1(C)CC[C@@H](C(C)(C)/C=C/[C@H](C)C=C)O1.

What is the InChIKey of (1S,3R,4R)-1-[(2R,5S)-5-[(3E,5R)-2,5-dimethylhepta-3,6-dien-2-yl]-2-methyloxolan-2-yl]-4-methyl-1,3-bis(triethylsilyloxy)hept-6-en-2-one?

The InChIKey is CQTYMGAKRMKJGJ-ANOMHIIBSA-N. The full InChI is InChI=1S/C34H64O4Si2/c1-14-22-28(10)31(37-39(16-3,17-4)18-5)30(35)32(38-40(19-6,20-7)21-8)34(13)26-24-29(36-34)33(11,12)25-23-27(9)15-2/h14-15,23,25,27-29,31-32H,1-2,16-22,24,26H2,3-13H3/b25-23+/t27-,28-,29+,31-,32-,34-/m1/s1.

What are the key properties of (1S,3R,4R)-1-[(2R,5S)-5-[(3E,5R)-2,5-dimethylhepta-3,6-dien-2-yl]-2-methyloxolan-2-yl]-4-methyl-1,3-bis(triethylsilyloxy)hept-6-en-2-one?

(1S,3R,4R)-1-[(2R,5S)-5-[(3E,5R)-2,5-dimethylhepta-3,6-dien-2-yl]-2-methyloxolan-2-yl]-4-methyl-1,3-bis(triethylsilyloxy)hept-6-en-2-one has a molecular weight of 593.05 g/mol, XLogP of 9.89, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3R,4R)-1-[(2R,5S)-5-[(3E,5R)-2,5-dimethylhepta-3,6-dien-2-yl]-2-methyloxolan-2-yl]-4-methyl-1,3-bis(triethylsilyloxy)hept-6-en-2-one is sourced from PubChem (CID 135010684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).