(1R,2S,3E,7E,11S,13S)-2-[tert-butyl(dimethyl)silyl]oxy-13-methoxy-4,8,14,14-tetramethyl-12-oxabicyclo[9.2.1]tetradeca-3,7-dien-9-one

C24H42O4Si — CID 11729527

IUPAC(1R,2S,3E,7E,11S,13S)-2-[tert-butyl(dimethyl)silyl]oxy-13-methoxy-4,8,14,14-tetramethyl-12-oxabicyclo[9.2.1]tetradeca-3,7-dien-9-one
SMILESCO[C@H]1O[C@H]2CC(=O)/C(C)=C/CC/C(C)=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1C2(C)C
InChIInChI=1S/C24H42O4Si/c1-16-12-11-13-17(2)18(25)15-20-24(6,7)21(22(26-8)27-20)19(14-16)28-29(9,10)23(3,4)5/h13-14,19-22H,11-12,15H2,1-10H3/b16-14+,17-13+/t19-,20-,21+,22-/m0/s1
InChIKeyHHCUSYOVJYKWDN-NQMVDYHCSA-N
MW422.68 g/mol
LogP6.04
Rot. Bonds3

About (1R,2S,3E,7E,11S,13S)-2-[tert-butyl(dimethyl)silyl]oxy-13-methoxy-4,8,14,14-tetramethyl-12-oxabicyclo[9.2.1]tetradeca-3,7-dien-9-one

(1R,2S,3E,7E,11S,13S)-2-[tert-butyl(dimethyl)silyl]oxy-13-methoxy-4,8,14,14-tetramethyl-12-oxabicyclo[9.2.1]tetradeca-3,7-dien-9-one (PubChem CID 11729527) has the molecular formula C24H42O4Si and a molecular weight of 422.68 g/mol. Its IUPAC name is (1R,2S,3E,7E,11S,13S)-2-[tert-butyl(dimethyl)silyl]oxy-13-methoxy-4,8,14,14-tetramethyl-12-oxabicyclo[9.2.1]tetradeca-3,7-dien-9-one.

Molecular Properties

Compound Name(1R,2S,3E,7E,11S,13S)-2-[tert-butyl(dimethyl)silyl]oxy-13-methoxy-4,8,14,14-tetramethyl-12-oxabicyclo[9.2.1]tetradeca-3,7-dien-9-one
PubChem CID11729527
Molecular FormulaC24H42O4Si
Molecular Weight422.68 g/mol
Exact Mass422.29
IUPAC Name(1R,2S,3E,7E,11S,13S)-2-[tert-butyl(dimethyl)silyl]oxy-13-methoxy-4,8,14,14-tetramethyl-12-oxabicyclo[9.2.1]tetradeca-3,7-dien-9-one
SMILESCO[C@H]1O[C@H]2CC(=O)/C(C)=C/CC/C(C)=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1C2(C)C
InChIInChI=1S/C24H42O4Si/c1-16-12-11-13-17(2)18(25)15-20-24(6,7)21(22(26-8)27-20)19(14-16)28-29(9,10)23(3,4)5/h13-14,19-22H,11-12,15H2,1-10H3/b16-14+,17-13+/t19-,20-,21+,22-/m0/s1
InChIKeyHHCUSYOVJYKWDN-NQMVDYHCSA-N
XLogP6.04
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.68
LogP ≤ 56.04
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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Related Compounds

4-[Tert-butyl(dimethyl)silyl]oxy-2-[7-(1-ethoxyethoxy)heptyl]cyclopent-2-en-1-one
CID 134901744
(4R,5R)-2-[(E)-6-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethoxy)-3-methylhex-2-enyl]-4-[2-(1,3-dioxolan-2-yl)ethyl]-3-(hydroxymethyl)-4,5-dimethylcyclohex-2-en-1-one
CID 11261236
(6R,7R)-3-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylpent-1-enyl]-7-[2-(1,3-dioxolan-2-yl)ethyl]-6,7-dimethyl-1,3,5,6-tetrahydro-2-benzofuran-4-one
CID 11282996
1-[(3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-4,4-dimethylcyclopenten-1-yl]propan-1-one
CID 11348457
(4S,5R)-2-[(E)-6-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethoxy)-3-methylhex-2-enyl]-4-[2-(1,3-dioxolan-2-yl)ethyl]-3-(hydroxymethyl)-4,5-dimethylcyclohex-2-en-1-one
CID 23248537
(4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(methoxymethoxymethyl)-5,6-dimethyl-2-prop-2-enylcyclohex-2-en-1-one
CID 102306213
(4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(1,3-dioxolan-2-ylmethyl)-6-(methoxymethoxymethyl)-5,6-dimethylcyclohex-2-en-1-one
CID 102306214
(6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]-5,5-dimethylcyclohex-2-en-1-one
CID 102509016

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3E,7E,11S,13S)-2-[tert-butyl(dimethyl)silyl]oxy-13-methoxy-4,8,14,14-tetramethyl-12-oxabicyclo[9.2.1]tetradeca-3,7-dien-9-one?
The IUPAC name of (1R,2S,3E,7E,11S,13S)-2-[tert-butyl(dimethyl)silyl]oxy-13-methoxy-4,8,14,14-tetramethyl-12-oxabicyclo[9.2.1]tetradeca-3,7-dien-9-one (CID 11729527) is (1R,2S,3E,7E,11S,13S)-2-[tert-butyl(dimethyl)silyl]oxy-13-methoxy-4,8,14,14-tetramethyl-12-oxabicyclo[9.2.1]tetradeca-3,7-dien-9-one.
What is the SMILES notation for (1R,2S,3E,7E,11S,13S)-2-[tert-butyl(dimethyl)silyl]oxy-13-methoxy-4,8,14,14-tetramethyl-12-oxabicyclo[9.2.1]tetradeca-3,7-dien-9-one?
The canonical SMILES for (1R,2S,3E,7E,11S,13S)-2-[tert-butyl(dimethyl)silyl]oxy-13-methoxy-4,8,14,14-tetramethyl-12-oxabicyclo[9.2.1]tetradeca-3,7-dien-9-one is CO[C@H]1O[C@H]2CC(=O)/C(C)=C/CC/C(C)=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1C2(C)C.
What is the InChIKey of (1R,2S,3E,7E,11S,13S)-2-[tert-butyl(dimethyl)silyl]oxy-13-methoxy-4,8,14,14-tetramethyl-12-oxabicyclo[9.2.1]tetradeca-3,7-dien-9-one?
The InChIKey is HHCUSYOVJYKWDN-NQMVDYHCSA-N. The full InChI is InChI=1S/C24H42O4Si/c1-16-12-11-13-17(2)18(25)15-20-24(6,7)21(22(26-8)27-20)19(14-16)28-29(9,10)23(3,4)5/h13-14,19-22H,11-12,15H2,1-10H3/b16-14+,17-13+/t19-,20-,21+,22-/m0/s1.
What are the key properties of (1R,2S,3E,7E,11S,13S)-2-[tert-butyl(dimethyl)silyl]oxy-13-methoxy-4,8,14,14-tetramethyl-12-oxabicyclo[9.2.1]tetradeca-3,7-dien-9-one?
(1R,2S,3E,7E,11S,13S)-2-[tert-butyl(dimethyl)silyl]oxy-13-methoxy-4,8,14,14-tetramethyl-12-oxabicyclo[9.2.1]tetradeca-3,7-dien-9-one has a molecular weight of 422.68 g/mol, XLogP of 6.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3E,7E,11S,13S)-2-[tert-butyl(dimethyl)silyl]oxy-13-methoxy-4,8,14,14-tetramethyl-12-oxabicyclo[9.2.1]tetradeca-3,7-dien-9-one is sourced from PubChem (CID 11729527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).