(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

C39H70O8Si3 — CID 11039969

IUPAC(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
SMILESCCOC(C)O[C@@H]1C=C2C#C[C@@](O[Si](CC)(CC)CC)([C@H]3COC(C)(C)O3)[C@@H](O)C#CC[C@@]2(O[Si](CC)(CC)CC)[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C39H70O8Si3/c1-16-41-30(8)43-32-28-31-25-27-39(34-29-42-37(12,13)44-34,47-50(20-5,21-6)22-7)33(40)24-23-26-38(31,46-49(17-2,18-3)19-4)35(32)45-48(14,15)36(9,10)11/h28,30,32-35,40H,16-22,26,29H2,1-15H3/t30?,32-,33+,34-,35+,38+,39+/m1/s1
InChIKeyHTHZCYFNIJKOTI-CSBNPYDQSA-N
MW751.24 g/mol
LogP8.53
Rot. Bonds17

About (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

(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 (PubChem CID 11039969) has the molecular formula C39H70O8Si3 and a molecular weight of 751.24 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11039969
Molecular FormulaC39H70O8Si3
Molecular Weight751.24 g/mol
Exact Mass750.44
IUPAC Name(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
SMILESCCOC(C)O[C@@H]1C=C2C#C[C@@](O[Si](CC)(CC)CC)([C@H]3COC(C)(C)O3)[C@@H](O)C#CC[C@@]2(O[Si](CC)(CC)CC)[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C39H70O8Si3/c1-16-41-30(8)43-32-28-31-25-27-39(34-29-42-37(12,13)44-34,47-50(20-5,21-6)22-7)33(40)24-23-26-38(31,46-49(17-2,18-3)19-4)35(32)45-48(14,15)36(9,10)11/h28,30,32-35,40H,16-22,26,29H2,1-15H3/t30?,32-,33+,34-,35+,38+,39+/m1/s1
InChIKeyHTHZCYFNIJKOTI-CSBNPYDQSA-N
XLogP8.53
TPSA84.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.24
LogP ≤ 58.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (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 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
[(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
[(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
(4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-(4-hydroxybut-2-ynyl)-2-[(Z)-3-methyl-5-(oxan-2-yloxy)pent-3-en-1-ynyl]cyclopent-2-en-1-ol
CID 139616243
(3aS,4R,7aR)-3a-[(Z)-5,5-dimethoxypent-1-enyl]-2,2-dimethyl-7-tri(propan-2-yl)silyloxy-7,7a-dihydro-4H-1,3-benzodioxol-4-ol
CID 140808409
[(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
4-[(4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-(1-ethoxyethoxy)-2-[(Z)-3-methyl-5-(oxan-2-yloxy)pent-3-en-1-ynyl]cyclopent-2-en-1-yl]but-2-yn-1-ol
CID 10941382
(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
[(2S)-4-[(3R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3-(1-ethoxyethoxy)-5-trimethylsilyloxy-5-(3-trimethylsilylprop-2-ynyl)cyclopenten-1-yl]-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxybut-3-ynyl] 2,2-dimethylpropanoate
CID 11093890
(1R,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-(1-ethoxyethoxy)-2-iodo-1-(3-trimethylsilylprop-2-ynyl)cyclopent-2-en-1-ol
CID 11124377

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCOC(C)O[C@@H]1C=C2C#C[C@@](O[Si](CC)(CC)CC)([C@H]3COC(C)(C)O3)[C@@H](O)C#CC[C@@]2(O[Si](CC)(CC)CC)[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (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?
The InChIKey is HTHZCYFNIJKOTI-CSBNPYDQSA-N. The full InChI is InChI=1S/C39H70O8Si3/c1-16-41-30(8)43-32-28-31-25-27-39(34-29-42-37(12,13)44-34,47-50(20-5,21-6)22-7)33(40)24-23-26-38(31,46-49(17-2,18-3)19-4)35(32)45-48(14,15)36(9,10)11/h28,30,32-35,40H,16-22,26,29H2,1-15H3/t30?,32-,33+,34-,35+,38+,39+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 751.24 g/mol, XLogP of 8.53, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11039969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).