[(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

C35H64O6Si2 — CID 10995817

IUPAC[(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
SMILESC=CCC[C@H](OC(=O)OCC)[C@@]1(C)C[C@@H](O[Si](CC)(CC)CC)C2=C(C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H](CC1=O)C2(C)C
InChIInChI=1S/C35H64O6Si2/c1-15-20-21-30(39-32(37)38-16-2)35(12)24-28(41-43(17-3,18-4)19-5)31-25(6)27(40-42(13,14)33(7,8)9)22-26(23-29(35)36)34(31,10)11/h15,26-28,30H,1,16-24H2,2-14H3/t26-,27-,28+,30-,35-/m0/s1
InChIKeyHNGHSNXZFOBHBN-BQMUAMPLSA-N
MW637.06 g/mol
LogP10.01
Rot. Bonds13

About [(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

[(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 (PubChem CID 10995817) has the molecular formula C35H64O6Si2 and a molecular weight of 637.06 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID10995817
Molecular FormulaC35H64O6Si2
Molecular Weight637.06 g/mol
Exact Mass636.42
IUPAC Name[(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
SMILESC=CCC[C@H](OC(=O)OCC)[C@@]1(C)C[C@@H](O[Si](CC)(CC)CC)C2=C(C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H](CC1=O)C2(C)C
InChIInChI=1S/C35H64O6Si2/c1-15-20-21-30(39-32(37)38-16-2)35(12)24-28(41-43(17-3,18-4)19-5)31-25(6)27(40-42(13,14)33(7,8)9)22-26(23-29(35)36)34(31,10)11/h15,26-28,30H,1,16-24H2,2-14H3/t26-,27-,28+,30-,35-/m0/s1
InChIKeyHNGHSNXZFOBHBN-BQMUAMPLSA-N
XLogP10.01
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.06
LogP ≤ 510.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

(7S,8R,10R,13S)-7-but-3-enyl-13-[tert-butyl(dimethyl)silyl]oxy-8,12,15,15-tetramethyl-10-tributylsilyloxy-4,6-dioxatricyclo[9.3.1.03,8]pentadec-11-ene-2,5-dione
CID 134870961
(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
(1S,4R)-4-[(1S)-4-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethoxy)butyl]-4,8,11,11-tetramethylbicyclo[5.3.1]undec-7-en-3-one
CID 10906740
(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
(1R,3S,7S,8R,10R,13S)-7-but-3-enyl-13-[tert-butyl(dimethyl)silyl]oxy-8,12,15,15-tetramethyl-10-triethylsilyloxy-4,6-dioxatricyclo[9.3.1.03,8]pentadec-11-ene-2,5-dione
CID 11039328
(1R,2S,3R,8S,13S)-13-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-12,15,15-trimethyl-5-tri(propan-2-yl)silyloxytricyclo[9.3.1.03,8]pentadeca-4,11-dien-9-one
CID 11114602

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=CCC[C@H](OC(=O)OCC)[C@@]1(C)C[C@@H](O[Si](CC)(CC)CC)C2=C(C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H](CC1=O)C2(C)C.
What is the InChIKey of [(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?
The InChIKey is HNGHSNXZFOBHBN-BQMUAMPLSA-N. The full InChI is InChI=1S/C35H64O6Si2/c1-15-20-21-30(39-32(37)38-16-2)35(12)24-28(41-43(17-3,18-4)19-5)31-25(6)27(40-42(13,14)33(7,8)9)22-26(23-29(35)36)34(31,10)11/h15,26-28,30H,1,16-24H2,2-14H3/t26-,27-,28+,30-,35-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 637.06 g/mol, XLogP of 10.01, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 10995817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).