(2S,6R,10R,10aR)-2,6,10a-tris[[tert-butyl(dimethyl)silyl]oxy]-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5,8,9-tetradehydro-1,2,7,10-tetrahydrocyclopenta[9]annulen-10-ol

C35H62O6Si3 — CID 11445239

IUPAC(2S,6R,10R,10aR)-2,6,10a-tris[[tert-butyl(dimethyl)silyl]oxy]-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5,8,9-tetradehydro-1,2,7,10-tetrahydrocyclopenta[9]annulen-10-ol
SMILESCC1(C)OC[C@H]([C@@]2(O[Si](C)(C)C(C)(C)C)CC#C[C@@H](O)[C@@]3(O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)C=C3C#[13C]2)O1
InChIInChI=1S/C35H62O6Si3/c1-30(2,3)42(12,13)39-27-23-26-20-22-34(29-25-37-33(10,11)38-29,40-43(14,15)31(4,5)6)21-18-19-28(36)35(26,24-27)41-44(16,17)32(7,8)9/h23,27-29,36H,21,24-25H2,1-17H3/t27-,28-,29-,34-,35-/m1/s1/i22+1
InChIKeyUNJCKBRGHXIFJF-XFFSQSGWSA-N
MW664.13 g/mol
LogP8.15
Rot. Bonds7

About (2S,6R,10R,10aR)-2,6,10a-tris[[tert-butyl(dimethyl)silyl]oxy]-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5,8,9-tetradehydro-1,2,7,10-tetrahydrocyclopenta[9]annulen-10-ol

(2S,6R,10R,10aR)-2,6,10a-tris[[tert-butyl(dimethyl)silyl]oxy]-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5,8,9-tetradehydro-1,2,7,10-tetrahydrocyclopenta[9]annulen-10-ol (PubChem CID 11445239) has the molecular formula C35H62O6Si3 and a molecular weight of 664.13 g/mol. Its IUPAC name is (2S,6R,10R,10aR)-2,6,10a-tris[[tert-butyl(dimethyl)silyl]oxy]-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5,8,9-tetradehydro-1,2,7,10-tetrahydrocyclopenta[9]annulen-10-ol.

Molecular Properties

Compound Name(2S,6R,10R,10aR)-2,6,10a-tris[[tert-butyl(dimethyl)silyl]oxy]-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5,8,9-tetradehydro-1,2,7,10-tetrahydrocyclopenta[9]annulen-10-ol
PubChem CID11445239
Molecular FormulaC35H62O6Si3
Molecular Weight664.13 g/mol
Exact Mass663.39
IUPAC Name(2S,6R,10R,10aR)-2,6,10a-tris[[tert-butyl(dimethyl)silyl]oxy]-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5,8,9-tetradehydro-1,2,7,10-tetrahydrocyclopenta[9]annulen-10-ol
SMILESCC1(C)OC[C@H]([C@@]2(O[Si](C)(C)C(C)(C)C)CC#C[C@@H](O)[C@@]3(O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)C=C3C#[13C]2)O1
InChIInChI=1S/C35H62O6Si3/c1-30(2,3)42(12,13)39-27-23-26-20-22-34(29-25-37-33(10,11)38-29,40-43(14,15)31(4,5)6)21-18-19-28(36)35(26,24-27)41-44(16,17)32(7,8)9/h23,27-29,36H,21,24-25H2,1-17H3/t27-,28-,29-,34-,35-/m1/s1/i22+1
InChIKeyUNJCKBRGHXIFJF-XFFSQSGWSA-N
XLogP8.15
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.13
LogP ≤ 58.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S,6R,10R,10aR)-2,6,10a-tris[[tert-butyl(dimethyl)silyl]oxy]-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5,8,9-tetradehydro-1,2,7,10-tetrahydrocyclopenta[9]annulen-10-ol with MolForge

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Related Compounds

(2S,6R,10R,10aR)-2,6,10a-tris[[tert-butyl(dimethyl)silyl]oxy]-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5,8,9-tetradehydro-1,2,7,10-tetrahydrocyclopenta[9]annulen-10-ol
CID 11050626
(1R,2R,6R,12R)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-14,14-dimethyl-6-trimethylsilyloxy-13,15-dioxatricyclo[7.6.0.01,12]pentadec-9-en-3,7-diyn-2-ol
CID 102172285
[(3R)-1-[(3aR,6aR)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-6,6a-dihydrocyclopenta[d][1,3]dioxol-4-yl]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]hexa-4,5-dien-1-yn-3-yl]oxy-tert-butyl-dimethylsilane
CID 134833386
[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-[(2S,3R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(2-triethylsilylethynyl)oxiran-2-yl]ethynyl]cyclopent-2-en-1-yl]methanol
CID 134901189
(4R,6S,10R,12S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-10-triethylsilyloxy-5-oxatricyclo[8.3.0.04,6]tridec-1(13)-en-2,7-diyn-12-ol
CID 11384507
(4S,6R,9R,10S,12S)-12-[tert-butyl(dimethyl)silyl]oxy-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-oxatricyclo[8.3.0.04,6]tridec-1(13)-en-2,7-diyn-9-ol
CID 11407397
[(1S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-[(2S,3R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(2-triethylsilylethynyl)oxiran-2-yl]ethynyl]cyclopent-2-en-1-yl]methanol
CID 11410028
[(1R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-triethylsilyloxyhexa-1,5-diynyl]-1,5-dihydroxycyclopent-2-en-1-yl]methyl 2,2-dimethylpropanoate
CID 10908436
(4S,6R,10S,11S,12R)-11-[tert-butyl(dimethyl)silyl]oxy-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-12-(1-ethoxyethoxy)-5-oxatricyclo[8.3.0.04,6]tridec-1(13)-en-2,7-diyn-10-ol
CID 10940099
(1S,2R,6S,7S,10aS)-1-[tert-butyl(dimethyl)silyl]oxy-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(1-ethoxyethoxy)-6,10a-bis(triethylsilyloxy)-4,5,8,9-tetradehydro-1,2,7,10-tetrahydrocyclopenta[9]annulen-7-ol
CID 11039969
(2S)-4-[(3R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3-(1-ethoxyethoxy)-5-prop-2-ynyl-5-triethylsilyloxycyclopenten-1-yl]-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-triethylsilyloxybut-3-yn-1-ol
CID 11039974
(1R,4S)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxy(213C)but-1-ynyl]cyclopent-2-ene-1-carbonitrile
CID 11168674

Frequently Asked Questions

What is the IUPAC name of (2S,6R,10R,10aR)-2,6,10a-tris[[tert-butyl(dimethyl)silyl]oxy]-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5,8,9-tetradehydro-1,2,7,10-tetrahydrocyclopenta[9]annulen-10-ol?
The IUPAC name of (2S,6R,10R,10aR)-2,6,10a-tris[[tert-butyl(dimethyl)silyl]oxy]-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5,8,9-tetradehydro-1,2,7,10-tetrahydrocyclopenta[9]annulen-10-ol (CID 11445239) is (2S,6R,10R,10aR)-2,6,10a-tris[[tert-butyl(dimethyl)silyl]oxy]-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5,8,9-tetradehydro-1,2,7,10-tetrahydrocyclopenta[9]annulen-10-ol.
What is the SMILES notation for (2S,6R,10R,10aR)-2,6,10a-tris[[tert-butyl(dimethyl)silyl]oxy]-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5,8,9-tetradehydro-1,2,7,10-tetrahydrocyclopenta[9]annulen-10-ol?
The canonical SMILES for (2S,6R,10R,10aR)-2,6,10a-tris[[tert-butyl(dimethyl)silyl]oxy]-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5,8,9-tetradehydro-1,2,7,10-tetrahydrocyclopenta[9]annulen-10-ol is CC1(C)OC[C@H]([C@@]2(O[Si](C)(C)C(C)(C)C)CC#C[C@@H](O)[C@@]3(O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)C=C3C#[13C]2)O1.
What is the InChIKey of (2S,6R,10R,10aR)-2,6,10a-tris[[tert-butyl(dimethyl)silyl]oxy]-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5,8,9-tetradehydro-1,2,7,10-tetrahydrocyclopenta[9]annulen-10-ol?
The InChIKey is UNJCKBRGHXIFJF-XFFSQSGWSA-N. The full InChI is InChI=1S/C35H62O6Si3/c1-30(2,3)42(12,13)39-27-23-26-20-22-34(29-25-37-33(10,11)38-29,40-43(14,15)31(4,5)6)21-18-19-28(36)35(26,24-27)41-44(16,17)32(7,8)9/h23,27-29,36H,21,24-25H2,1-17H3/t27-,28-,29-,34-,35-/m1/s1/i22+1.
What are the key properties of (2S,6R,10R,10aR)-2,6,10a-tris[[tert-butyl(dimethyl)silyl]oxy]-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5,8,9-tetradehydro-1,2,7,10-tetrahydrocyclopenta[9]annulen-10-ol?
(2S,6R,10R,10aR)-2,6,10a-tris[[tert-butyl(dimethyl)silyl]oxy]-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5,8,9-tetradehydro-1,2,7,10-tetrahydrocyclopenta[9]annulen-10-ol has a molecular weight of 664.13 g/mol, XLogP of 8.15, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R,10R,10aR)-2,6,10a-tris[[tert-butyl(dimethyl)silyl]oxy]-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5,8,9-tetradehydro-1,2,7,10-tetrahydrocyclopenta[9]annulen-10-ol is sourced from PubChem (CID 11445239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).