(2R,4S)-4-[(1S,3S,7S,9E,11S,12S,13E,15S)-11,12-bis[[tert-butyl(dimethyl)silyl]oxy]-7-methyl-5-oxo-4,16-dioxabicyclo[13.1.0]hexadeca-9,13-dien-3-yl]-4-[tert-butyl(dimethyl)silyl]oxy-2-methylbutanal

C38H72O7Si3 — CID 44556436

About (2R,4S)-4-[(1S,3S,7S,9E,11S,12S,13E,15S)-11,12-bis[[tert-butyl(dimethyl)silyl]oxy]-7-methyl-5-oxo-4,16-dioxabicyclo[13.1.0]hexadeca-9,13-dien-3-yl]-4-[tert-butyl(dimethyl)silyl]oxy-2-methylbutanal

(2R,4S)-4-[(1S,3S,7S,9E,11S,12S,13E,15S)-11,12-bis[[tert-butyl(dimethyl)silyl]oxy]-7-methyl-5-oxo-4,16-dioxabicyclo[13.1.0]hexadeca-9,13-dien-3-yl]-4-[tert-butyl(dimethyl)silyl]oxy-2-methylbutanal (PubChem CID 44556436) has the molecular formula C38H72O7Si3 and a molecular weight of 725.24 g/mol. Its IUPAC name is (2R,4S)-4-[(1S,3S,7S,9E,11S,12S,13E,15S)-11,12-bis[[tert-butyl(dimethyl)silyl]oxy]-7-methyl-5-oxo-4,16-dioxabicyclo[13.1.0]hexadeca-9,13-dien-3-yl]-4-[tert-butyl(dimethyl)silyl]oxy-2-methylbutanal.

Molecular Properties

• Compound Name: (2R,4S)-4-[(1S,3S,7S,9E,11S,12S,13E,15S)-11,12-bis[[tert-butyl(dimethyl)silyl]oxy]-7-methyl-5-oxo-4,16-dioxabicyclo[13.1.0]hexadeca-9,13-dien-3-yl]-4-[tert-butyl(dimethyl)silyl]oxy-2-methylbutanal
• PubChem CID: 44556436
• Molecular Formula: C38H72O7Si3
• Molecular Weight: 725.24 g/mol
• Exact Mass: 724.46
• IUPAC Name: (2R,4S)-4-[(1S,3S,7S,9E,11S,12S,13E,15S)-11,12-bis[[tert-butyl(dimethyl)silyl]oxy]-7-methyl-5-oxo-4,16-dioxabicyclo[13.1.0]hexadeca-9,13-dien-3-yl]-4-[tert-butyl(dimethyl)silyl]oxy-2-methylbutanal
• SMILES: C[C@H]1C/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)/C=C/[C@@H]2O[C@H]2C[C@@H]([C@H](C[C@@H](C)C=O)O[Si](C)(C)C(C)(C)C)OC(=O)C1
• InChI: InChI=1S/C38H72O7Si3/c1-27-19-18-20-30(43-46(12,13)36(3,4)5)31(44-47(14,15)37(6,7)8)22-21-29-32(41-29)25-33(42-35(40)24-27)34(23-28(2)26-39)45-48(16,17)38(9,10)11/h18,20-22,26-34H,19,23-25H2,1-17H3/b20-18+,22-21+/t27-,28+,29-,30-,31-,32-,33-,34-/m0/s1
• InChIKey: UETPVQUGAMYGKP-PNQDLVDCSA-N
• XLogP: 9.99
• TPSA: 83.59 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.24
LogP ≤ 5	9.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-4-[(1S,3S,7S,9E,11S,12S,13E,15S)-11,12-bis[[tert-butyl(dimethyl)silyl]oxy]-7-methyl-5-oxo-4,16-dioxabicyclo[13.1.0]hexadeca-9,13-dien-3-yl]-4-[tert-butyl(dimethyl)silyl]oxy-2-methylbutanal?

The IUPAC name of (2R,4S)-4-[(1S,3S,7S,9E,11S,12S,13E,15S)-11,12-bis[[tert-butyl(dimethyl)silyl]oxy]-7-methyl-5-oxo-4,16-dioxabicyclo[13.1.0]hexadeca-9,13-dien-3-yl]-4-[tert-butyl(dimethyl)silyl]oxy-2-methylbutanal (CID 44556436) is (2R,4S)-4-[(1S,3S,7S,9E,11S,12S,13E,15S)-11,12-bis[[tert-butyl(dimethyl)silyl]oxy]-7-methyl-5-oxo-4,16-dioxabicyclo[13.1.0]hexadeca-9,13-dien-3-yl]-4-[tert-butyl(dimethyl)silyl]oxy-2-methylbutanal.

What is the SMILES notation for (2R,4S)-4-[(1S,3S,7S,9E,11S,12S,13E,15S)-11,12-bis[[tert-butyl(dimethyl)silyl]oxy]-7-methyl-5-oxo-4,16-dioxabicyclo[13.1.0]hexadeca-9,13-dien-3-yl]-4-[tert-butyl(dimethyl)silyl]oxy-2-methylbutanal?

The canonical SMILES for (2R,4S)-4-[(1S,3S,7S,9E,11S,12S,13E,15S)-11,12-bis[[tert-butyl(dimethyl)silyl]oxy]-7-methyl-5-oxo-4,16-dioxabicyclo[13.1.0]hexadeca-9,13-dien-3-yl]-4-[tert-butyl(dimethyl)silyl]oxy-2-methylbutanal is C[C@H]1C/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)/C=C/[C@@H]2O[C@H]2C[C@@H]([C@H](C[C@@H](C)C=O)O[Si](C)(C)C(C)(C)C)OC(=O)C1.

What is the InChIKey of (2R,4S)-4-[(1S,3S,7S,9E,11S,12S,13E,15S)-11,12-bis[[tert-butyl(dimethyl)silyl]oxy]-7-methyl-5-oxo-4,16-dioxabicyclo[13.1.0]hexadeca-9,13-dien-3-yl]-4-[tert-butyl(dimethyl)silyl]oxy-2-methylbutanal?

The InChIKey is UETPVQUGAMYGKP-PNQDLVDCSA-N. The full InChI is InChI=1S/C38H72O7Si3/c1-27-19-18-20-30(43-46(12,13)36(3,4)5)31(44-47(14,15)37(6,7)8)22-21-29-32(41-29)25-33(42-35(40)24-27)34(23-28(2)26-39)45-48(16,17)38(9,10)11/h18,20-22,26-34H,19,23-25H2,1-17H3/b20-18+,22-21+/t27-,28+,29-,30-,31-,32-,33-,34-/m0/s1.

What are the key properties of (2R,4S)-4-[(1S,3S,7S,9E,11S,12S,13E,15S)-11,12-bis[[tert-butyl(dimethyl)silyl]oxy]-7-methyl-5-oxo-4,16-dioxabicyclo[13.1.0]hexadeca-9,13-dien-3-yl]-4-[tert-butyl(dimethyl)silyl]oxy-2-methylbutanal?

(2R,4S)-4-[(1S,3S,7S,9E,11S,12S,13E,15S)-11,12-bis[[tert-butyl(dimethyl)silyl]oxy]-7-methyl-5-oxo-4,16-dioxabicyclo[13.1.0]hexadeca-9,13-dien-3-yl]-4-[tert-butyl(dimethyl)silyl]oxy-2-methylbutanal has a molecular weight of 725.24 g/mol, XLogP of 9.99, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S)-4-[(1S,3S,7S,9E,11S,12S,13E,15S)-11,12-bis[[tert-butyl(dimethyl)silyl]oxy]-7-methyl-5-oxo-4,16-dioxabicyclo[13.1.0]hexadeca-9,13-dien-3-yl]-4-[tert-butyl(dimethyl)silyl]oxy-2-methylbutanal is sourced from PubChem (CID 44556436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).