(1R,2R,3E,7R,11E,13S,15S)-2,15-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[(1R)-1,2-dihydroxyethyl]-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one

C29H54O6Si2 — CID 71762760

IUPAC(1R,2R,3E,7R,11E,13S,15S)-2,15-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[(1R)-1,2-dihydroxyethyl]-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C[C@@H]2[C@H](/C=C/CCC[C@H]([C@H](O)CO)OC(=O)/C=C/[C@H]2O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C29H54O6Si2/c1-28(2,3)36(7,8)34-22-18-21-14-12-11-13-15-26(24(31)20-30)33-27(32)17-16-25(23(21)19-22)35-37(9,10)29(4,5)6/h12,14,16-17,21-26,30-31H,11,13,15,18-20H2,1-10H3/b14-12+,17-16+/t21-,22+,23-,24-,25-,26-/m1/s1
InChIKeyACUNGBMRMNYDGN-FYJSKBDQSA-N
MW554.92 g/mol
LogP6.35
Rot. Bonds6

About (1R,2R,3E,7R,11E,13S,15S)-2,15-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[(1R)-1,2-dihydroxyethyl]-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one

(1R,2R,3E,7R,11E,13S,15S)-2,15-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[(1R)-1,2-dihydroxyethyl]-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one (PubChem CID 71762760) has the molecular formula C29H54O6Si2 and a molecular weight of 554.92 g/mol. Its IUPAC name is (1R,2R,3E,7R,11E,13S,15S)-2,15-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[(1R)-1,2-dihydroxyethyl]-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one.

Molecular Properties

Compound Name(1R,2R,3E,7R,11E,13S,15S)-2,15-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[(1R)-1,2-dihydroxyethyl]-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one
PubChem CID71762760
Molecular FormulaC29H54O6Si2
Molecular Weight554.92 g/mol
Exact Mass554.35
IUPAC Name(1R,2R,3E,7R,11E,13S,15S)-2,15-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[(1R)-1,2-dihydroxyethyl]-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C[C@@H]2[C@H](/C=C/CCC[C@H]([C@H](O)CO)OC(=O)/C=C/[C@H]2O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C29H54O6Si2/c1-28(2,3)36(7,8)34-22-18-21-14-12-11-13-15-26(24(31)20-30)33-27(32)17-16-25(23(21)19-22)35-37(9,10)29(4,5)6/h12,14,16-17,21-26,30-31H,11,13,15,18-20H2,1-10H3/b14-12+,17-16+/t21-,22+,23-,24-,25-,26-/m1/s1
InChIKeyACUNGBMRMNYDGN-FYJSKBDQSA-N
XLogP6.35
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.92
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,2R,3E,7R,11E,13S,15S)-2,15-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[(1R)-1,2-dihydroxyethyl]-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3E,7R,11E,13S,15S)-2,15-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[(1R)-1,2-dihydroxyethyl]-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one?
The IUPAC name of (1R,2R,3E,7R,11E,13S,15S)-2,15-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[(1R)-1,2-dihydroxyethyl]-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one (CID 71762760) is (1R,2R,3E,7R,11E,13S,15S)-2,15-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[(1R)-1,2-dihydroxyethyl]-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one.
What is the SMILES notation for (1R,2R,3E,7R,11E,13S,15S)-2,15-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[(1R)-1,2-dihydroxyethyl]-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one?
The canonical SMILES for (1R,2R,3E,7R,11E,13S,15S)-2,15-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[(1R)-1,2-dihydroxyethyl]-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one is CC(C)(C)[Si](C)(C)O[C@@H]1C[C@@H]2[C@H](/C=C/CCC[C@H]([C@H](O)CO)OC(=O)/C=C/[C@H]2O[Si](C)(C)C(C)(C)C)C1.
What is the InChIKey of (1R,2R,3E,7R,11E,13S,15S)-2,15-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[(1R)-1,2-dihydroxyethyl]-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one?
The InChIKey is ACUNGBMRMNYDGN-FYJSKBDQSA-N. The full InChI is InChI=1S/C29H54O6Si2/c1-28(2,3)36(7,8)34-22-18-21-14-12-11-13-15-26(24(31)20-30)33-27(32)17-16-25(23(21)19-22)35-37(9,10)29(4,5)6/h12,14,16-17,21-26,30-31H,11,13,15,18-20H2,1-10H3/b14-12+,17-16+/t21-,22+,23-,24-,25-,26-/m1/s1.
What are the key properties of (1R,2R,3E,7R,11E,13S,15S)-2,15-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[(1R)-1,2-dihydroxyethyl]-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one?
(1R,2R,3E,7R,11E,13S,15S)-2,15-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[(1R)-1,2-dihydroxyethyl]-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one has a molecular weight of 554.92 g/mol, XLogP of 6.35, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3E,7R,11E,13S,15S)-2,15-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[(1R)-1,2-dihydroxyethyl]-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one is sourced from PubChem (CID 71762760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).