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

C28H52O4Si2 — CID 10529659

IUPAC(1R,2R,3E,7S,11E,13S,15S)-2,15-bis[[tert-butyl(dimethyl)silyl]oxy]-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one
SMILESC[C@H]1CCC/C=C/[C@@H]2C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]2[C@H](O[Si](C)(C)C(C)(C)C)/C=C/C(=O)O1
InChIInChI=1S/C28H52O4Si2/c1-21-15-13-12-14-16-22-19-23(31-33(8,9)27(2,3)4)20-24(22)25(17-18-26(29)30-21)32-34(10,11)28(5,6)7/h14,16-18,21-25H,12-13,15,19-20H2,1-11H3/b16-14+,18-17+/t21-,22+,23-,24+,25+/m0/s1
InChIKeyBHSFBJFMIRDDEL-ZUVJBVEQSA-N
MW508.89 g/mol
LogP8.02
Rot. Bonds4

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

(1R,2R,3E,7S,11E,13S,15S)-2,15-bis[[tert-butyl(dimethyl)silyl]oxy]-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one (PubChem CID 10529659) has the molecular formula C28H52O4Si2 and a molecular weight of 508.89 g/mol. Its IUPAC name is (1R,2R,3E,7S,11E,13S,15S)-2,15-bis[[tert-butyl(dimethyl)silyl]oxy]-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one.

Molecular Properties

Compound Name(1R,2R,3E,7S,11E,13S,15S)-2,15-bis[[tert-butyl(dimethyl)silyl]oxy]-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one
PubChem CID10529659
Molecular FormulaC28H52O4Si2
Molecular Weight508.89 g/mol
Exact Mass508.34
IUPAC Name(1R,2R,3E,7S,11E,13S,15S)-2,15-bis[[tert-butyl(dimethyl)silyl]oxy]-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one
SMILESC[C@H]1CCC/C=C/[C@@H]2C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]2[C@H](O[Si](C)(C)C(C)(C)C)/C=C/C(=O)O1
InChIInChI=1S/C28H52O4Si2/c1-21-15-13-12-14-16-22-19-23(31-33(8,9)27(2,3)4)20-24(22)25(17-18-26(29)30-21)32-34(10,11)28(5,6)7/h14,16-18,21-25H,12-13,15,19-20H2,1-11H3/b16-14+,18-17+/t21-,22+,23-,24+,25+/m0/s1
InChIKeyBHSFBJFMIRDDEL-ZUVJBVEQSA-N
XLogP8.02
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.89
LogP ≤ 58.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3E,7S,11E,13S,15S)-2,15-bis[[tert-butyl(dimethyl)silyl]oxy]-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one?
The IUPAC name of (1R,2R,3E,7S,11E,13S,15S)-2,15-bis[[tert-butyl(dimethyl)silyl]oxy]-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one (CID 10529659) is (1R,2R,3E,7S,11E,13S,15S)-2,15-bis[[tert-butyl(dimethyl)silyl]oxy]-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one.
What is the SMILES notation for (1R,2R,3E,7S,11E,13S,15S)-2,15-bis[[tert-butyl(dimethyl)silyl]oxy]-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one?
The canonical SMILES for (1R,2R,3E,7S,11E,13S,15S)-2,15-bis[[tert-butyl(dimethyl)silyl]oxy]-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one is C[C@H]1CCC/C=C/[C@@H]2C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]2[C@H](O[Si](C)(C)C(C)(C)C)/C=C/C(=O)O1.
What is the InChIKey of (1R,2R,3E,7S,11E,13S,15S)-2,15-bis[[tert-butyl(dimethyl)silyl]oxy]-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one?
The InChIKey is BHSFBJFMIRDDEL-ZUVJBVEQSA-N. The full InChI is InChI=1S/C28H52O4Si2/c1-21-15-13-12-14-16-22-19-23(31-33(8,9)27(2,3)4)20-24(22)25(17-18-26(29)30-21)32-34(10,11)28(5,6)7/h14,16-18,21-25H,12-13,15,19-20H2,1-11H3/b16-14+,18-17+/t21-,22+,23-,24+,25+/m0/s1.
What are the key properties of (1R,2R,3E,7S,11E,13S,15S)-2,15-bis[[tert-butyl(dimethyl)silyl]oxy]-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one?
(1R,2R,3E,7S,11E,13S,15S)-2,15-bis[[tert-butyl(dimethyl)silyl]oxy]-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one has a molecular weight of 508.89 g/mol, XLogP of 8.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3E,7S,11E,13S,15S)-2,15-bis[[tert-butyl(dimethyl)silyl]oxy]-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one is sourced from PubChem (CID 10529659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).