(1R,3S,6S,7S,9R,12S)-6-but-3-enyl-12-[tert-butyl(dimethyl)silyl]oxy-7,11,14,14-tetramethyl-9-triethylsilyloxy-5-oxatricyclo[8.3.1.03,7]tetradec-10-ene-2,4-dione

C33H58O5Si2 — CID 11028337

IUPAC(1R,3S,6S,7S,9R,12S)-6-but-3-enyl-12-[tert-butyl(dimethyl)silyl]oxy-7,11,14,14-tetramethyl-9-triethylsilyloxy-5-oxatricyclo[8.3.1.03,7]tetradec-10-ene-2,4-dione
SMILESC=CCC[C@@H]1OC(=O)[C@@H]2C(=O)[C@@H]3C[C@H](O[Si](C)(C)C(C)(C)C)C(C)=C([C@H](O[Si](CC)(CC)CC)C[C@@]21C)C3(C)C
InChIInChI=1S/C33H58O5Si2/c1-14-18-19-26-33(11)21-25(38-40(15-2,16-3)17-4)27-22(5)24(37-39(12,13)31(6,7)8)20-23(32(27,9)10)29(34)28(33)30(35)36-26/h14,23-26,28H,1,15-21H2,2-13H3/t23-,24-,25+,26-,28-,33+/m0/s1
InChIKeyWMWCYMUSVDPUTG-DSWKRPTJSA-N
MW590.99 g/mol
LogP8.62
Rot. Bonds10

About (1R,3S,6S,7S,9R,12S)-6-but-3-enyl-12-[tert-butyl(dimethyl)silyl]oxy-7,11,14,14-tetramethyl-9-triethylsilyloxy-5-oxatricyclo[8.3.1.03,7]tetradec-10-ene-2,4-dione

(1R,3S,6S,7S,9R,12S)-6-but-3-enyl-12-[tert-butyl(dimethyl)silyl]oxy-7,11,14,14-tetramethyl-9-triethylsilyloxy-5-oxatricyclo[8.3.1.03,7]tetradec-10-ene-2,4-dione (PubChem CID 11028337) has the molecular formula C33H58O5Si2 and a molecular weight of 590.99 g/mol. Its IUPAC name is (1R,3S,6S,7S,9R,12S)-6-but-3-enyl-12-[tert-butyl(dimethyl)silyl]oxy-7,11,14,14-tetramethyl-9-triethylsilyloxy-5-oxatricyclo[8.3.1.03,7]tetradec-10-ene-2,4-dione.

Molecular Properties

Compound Name(1R,3S,6S,7S,9R,12S)-6-but-3-enyl-12-[tert-butyl(dimethyl)silyl]oxy-7,11,14,14-tetramethyl-9-triethylsilyloxy-5-oxatricyclo[8.3.1.03,7]tetradec-10-ene-2,4-dione
PubChem CID11028337
Molecular FormulaC33H58O5Si2
Molecular Weight590.99 g/mol
Exact Mass590.38
IUPAC Name(1R,3S,6S,7S,9R,12S)-6-but-3-enyl-12-[tert-butyl(dimethyl)silyl]oxy-7,11,14,14-tetramethyl-9-triethylsilyloxy-5-oxatricyclo[8.3.1.03,7]tetradec-10-ene-2,4-dione
SMILESC=CCC[C@@H]1OC(=O)[C@@H]2C(=O)[C@@H]3C[C@H](O[Si](C)(C)C(C)(C)C)C(C)=C([C@H](O[Si](CC)(CC)CC)C[C@@]21C)C3(C)C
InChIInChI=1S/C33H58O5Si2/c1-14-18-19-26-33(11)21-25(38-40(15-2,16-3)17-4)27-22(5)24(37-39(12,13)31(6,7)8)20-23(32(27,9)10)29(34)28(33)30(35)36-26/h14,23-26,28H,1,15-21H2,2-13H3/t23-,24-,25+,26-,28-,33+/m0/s1
InChIKeyWMWCYMUSVDPUTG-DSWKRPTJSA-N
XLogP8.62
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.99
LogP ≤ 58.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,3S,6S,7S,9R,12S)-6-but-3-enyl-12-[tert-butyl(dimethyl)silyl]oxy-7,11,14,14-tetramethyl-9-triethylsilyloxy-5-oxatricyclo[8.3.1.03,7]tetradec-10-ene-2,4-dione with MolForge

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Related Compounds

tert-butyl (E,3R,5S,6R,7R,10R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,10-pentamethyl-11-oxo-5-triethylsilyloxydodec-8-enoate
CID 57342229
(3S,6S,7R,9R,12S)-6-but-3-enyl-12-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7,11,14,14-tetramethyl-9-tributylsilyloxy-5-oxatricyclo[8.3.1.03,7]tetradec-10-ene-2,4-dione
CID 134916490
(1S,5S,6R,9S,10S,12R,15S)-9-but-3-enyl-15-[tert-butyl(dimethyl)silyl]oxy-10,14,17,17-tetramethyl-12-triethylsilyloxy-2,4,8-trioxatetracyclo[11.3.1.01,5.06,10]heptadec-13-ene-3,7-dione
CID 10897504
(3S,6S,7R,9R,12S)-6-but-3-enyl-3,12-dihydroxy-7,11,14,14-tetramethyl-9-triethylsilyloxy-5-oxatricyclo[8.3.1.03,7]tetradec-10-ene-2,4-dione
CID 10973042
(1R,3S,6S,7R,9R,12S)-6-but-3-enyl-12-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7,11,14,14-tetramethyl-9-triethylsilyloxy-5-oxatricyclo[8.3.1.03,7]tetradec-10-ene-2,4-dione
CID 10974085
[(1S)-1-[(2R,4R,7S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-4,10,11,11-tetramethyl-5-oxo-2-triethylsilyloxy-4-bicyclo[5.3.1]undec-1(10)-enyl]pent-4-enyl] ethyl carbonate
CID 10995817
(1R,2R,6S,9S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-5,9,17,17-tetramethyl-15-oxatetracyclo[7.6.1.12,6.013,16]heptadeca-4,13(16)-diene-7,14-dione
CID 11026648
methyl (1R,2R,6R,7R,8S,9Z,13S)-13-methyl-3-oxo-6-propan-2-yl-13-trimethylsilyloxy-15-oxatricyclo[6.6.1.02,7]pentadec-9-ene-2-carboxylate
CID 44239224
ethyl (4R)-2-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]-3-oxo-4-(triethylsilyloxymethyl)hexanoate
CID 102220999

Frequently Asked Questions

What is the IUPAC name of (1R,3S,6S,7S,9R,12S)-6-but-3-enyl-12-[tert-butyl(dimethyl)silyl]oxy-7,11,14,14-tetramethyl-9-triethylsilyloxy-5-oxatricyclo[8.3.1.03,7]tetradec-10-ene-2,4-dione?
The IUPAC name of (1R,3S,6S,7S,9R,12S)-6-but-3-enyl-12-[tert-butyl(dimethyl)silyl]oxy-7,11,14,14-tetramethyl-9-triethylsilyloxy-5-oxatricyclo[8.3.1.03,7]tetradec-10-ene-2,4-dione (CID 11028337) is (1R,3S,6S,7S,9R,12S)-6-but-3-enyl-12-[tert-butyl(dimethyl)silyl]oxy-7,11,14,14-tetramethyl-9-triethylsilyloxy-5-oxatricyclo[8.3.1.03,7]tetradec-10-ene-2,4-dione.
What is the SMILES notation for (1R,3S,6S,7S,9R,12S)-6-but-3-enyl-12-[tert-butyl(dimethyl)silyl]oxy-7,11,14,14-tetramethyl-9-triethylsilyloxy-5-oxatricyclo[8.3.1.03,7]tetradec-10-ene-2,4-dione?
The canonical SMILES for (1R,3S,6S,7S,9R,12S)-6-but-3-enyl-12-[tert-butyl(dimethyl)silyl]oxy-7,11,14,14-tetramethyl-9-triethylsilyloxy-5-oxatricyclo[8.3.1.03,7]tetradec-10-ene-2,4-dione is C=CCC[C@@H]1OC(=O)[C@@H]2C(=O)[C@@H]3C[C@H](O[Si](C)(C)C(C)(C)C)C(C)=C([C@H](O[Si](CC)(CC)CC)C[C@@]21C)C3(C)C.
What is the InChIKey of (1R,3S,6S,7S,9R,12S)-6-but-3-enyl-12-[tert-butyl(dimethyl)silyl]oxy-7,11,14,14-tetramethyl-9-triethylsilyloxy-5-oxatricyclo[8.3.1.03,7]tetradec-10-ene-2,4-dione?
The InChIKey is WMWCYMUSVDPUTG-DSWKRPTJSA-N. The full InChI is InChI=1S/C33H58O5Si2/c1-14-18-19-26-33(11)21-25(38-40(15-2,16-3)17-4)27-22(5)24(37-39(12,13)31(6,7)8)20-23(32(27,9)10)29(34)28(33)30(35)36-26/h14,23-26,28H,1,15-21H2,2-13H3/t23-,24-,25+,26-,28-,33+/m0/s1.
What are the key properties of (1R,3S,6S,7S,9R,12S)-6-but-3-enyl-12-[tert-butyl(dimethyl)silyl]oxy-7,11,14,14-tetramethyl-9-triethylsilyloxy-5-oxatricyclo[8.3.1.03,7]tetradec-10-ene-2,4-dione?
(1R,3S,6S,7S,9R,12S)-6-but-3-enyl-12-[tert-butyl(dimethyl)silyl]oxy-7,11,14,14-tetramethyl-9-triethylsilyloxy-5-oxatricyclo[8.3.1.03,7]tetradec-10-ene-2,4-dione has a molecular weight of 590.99 g/mol, XLogP of 8.62, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,6S,7S,9R,12S)-6-but-3-enyl-12-[tert-butyl(dimethyl)silyl]oxy-7,11,14,14-tetramethyl-9-triethylsilyloxy-5-oxatricyclo[8.3.1.03,7]tetradec-10-ene-2,4-dione is sourced from PubChem (CID 11028337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).