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

C33H58O4Si3 — CID 134976996

IUPAC(1S,2R,6R,7S)-1,2,10a-tris[[tert-butyl(dimethyl)silyl]oxy]-6-ethenyl-6-methyl-4,5,8,9-tetradehydro-1,2,7,10-tetrahydrocyclopenta[9]annulen-7-ol
SMILESC=C[C@]1(C)C#CC2=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C2(O[Si](C)(C)C(C)(C)C)CC#C[C@@H]1O
InChIInChI=1S/C33H58O4Si3/c1-18-32(11)23-21-25-24-26(35-38(12,13)29(2,3)4)28(36-39(14,15)30(5,6)7)33(25,22-19-20-27(32)34)37-40(16,17)31(8,9)10/h18,24,26-28,34H,1,22H2,2-17H3/t26-,27+,28+,32-,33?/m1/s1
InChIKeyVZHOZFFVLQSQSI-LZDDKWETSA-N
MW603.08 g/mol
LogP8.43
Rot. Bonds7

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

(1S,2R,6R,7S)-1,2,10a-tris[[tert-butyl(dimethyl)silyl]oxy]-6-ethenyl-6-methyl-4,5,8,9-tetradehydro-1,2,7,10-tetrahydrocyclopenta[9]annulen-7-ol (PubChem CID 134976996) has the molecular formula C33H58O4Si3 and a molecular weight of 603.08 g/mol. Its IUPAC name is (1S,2R,6R,7S)-1,2,10a-tris[[tert-butyl(dimethyl)silyl]oxy]-6-ethenyl-6-methyl-4,5,8,9-tetradehydro-1,2,7,10-tetrahydrocyclopenta[9]annulen-7-ol.

Molecular Properties

Compound Name(1S,2R,6R,7S)-1,2,10a-tris[[tert-butyl(dimethyl)silyl]oxy]-6-ethenyl-6-methyl-4,5,8,9-tetradehydro-1,2,7,10-tetrahydrocyclopenta[9]annulen-7-ol
PubChem CID134976996
Molecular FormulaC33H58O4Si3
Molecular Weight603.08 g/mol
Exact Mass602.36
IUPAC Name(1S,2R,6R,7S)-1,2,10a-tris[[tert-butyl(dimethyl)silyl]oxy]-6-ethenyl-6-methyl-4,5,8,9-tetradehydro-1,2,7,10-tetrahydrocyclopenta[9]annulen-7-ol
SMILESC=C[C@]1(C)C#CC2=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C2(O[Si](C)(C)C(C)(C)C)CC#C[C@@H]1O
InChIInChI=1S/C33H58O4Si3/c1-18-32(11)23-21-25-24-26(35-38(12,13)29(2,3)4)28(36-39(14,15)30(5,6)7)33(25,22-19-20-27(32)34)37-40(16,17)31(8,9)10/h18,24,26-28,34H,1,22H2,2-17H3/t26-,27+,28+,32-,33?/m1/s1
InChIKeyVZHOZFFVLQSQSI-LZDDKWETSA-N
XLogP8.43
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.08
LogP ≤ 58.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[tert-butyl(dimethyl)silyl]oxy-9,9-dimethyl-7-triethylsilyloxy-5,6,10,11-tetradehydro-3,4,7,8-tetrahydro-2H-cyclopenta[10]annulen-3a-ol
CID 15233711
2-[tert-butyl(dimethyl)silyl]oxy-9,9-dimethyl-5,6,10,11-tetradehydro-3,4,7,8-tetrahydro-2H-cyclopenta[10]annulene-3a,7-diol
CID 88489575
(1S,2R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-6-ethenyl-6-methyl-10a-trimethylsilyloxy-4,5,8,9-tetradehydro-1,2,7,10-tetrahydrocyclopenta[9]annulen-7-ol
CID 139616239
(1S,2R,6Z)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyl-12a-trimethylsilyloxy-4,5,10,11-tetradehydro-2,8,9,12-tetrahydro-1H-cyclopenta[11]annulen-9-ol
CID 139616252
(1S,4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-prop-2-ynyl-2-(2-trimethylsilylethynyl)cyclopent-2-en-1-ol
CID 11016297
(1S,2R,6R,7S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-6-ethenyl-6-methyl-10a-trimethylsilyloxy-4,5,8,9-tetradehydro-1,2,7,10-tetrahydrocyclopenta[9]annulen-7-ol
CID 11827837
(1S,2R,10aS)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-6-ethenyl-10a-trimethylsilyloxy-4,5,8,9-tetradehydro-2,6,7,10-tetrahydro-1H-cyclopenta[9]annulen-7-ol
CID 101693456
(2R,3S,3aS,7Z)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-5,6,9,10-tetradehydro-3,4-dihydro-2H-cyclopenta[9]annulen-3a-ol
CID 101705009

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,7S)-1,2,10a-tris[[tert-butyl(dimethyl)silyl]oxy]-6-ethenyl-6-methyl-4,5,8,9-tetradehydro-1,2,7,10-tetrahydrocyclopenta[9]annulen-7-ol?
The IUPAC name of (1S,2R,6R,7S)-1,2,10a-tris[[tert-butyl(dimethyl)silyl]oxy]-6-ethenyl-6-methyl-4,5,8,9-tetradehydro-1,2,7,10-tetrahydrocyclopenta[9]annulen-7-ol (CID 134976996) is (1S,2R,6R,7S)-1,2,10a-tris[[tert-butyl(dimethyl)silyl]oxy]-6-ethenyl-6-methyl-4,5,8,9-tetradehydro-1,2,7,10-tetrahydrocyclopenta[9]annulen-7-ol.
What is the SMILES notation for (1S,2R,6R,7S)-1,2,10a-tris[[tert-butyl(dimethyl)silyl]oxy]-6-ethenyl-6-methyl-4,5,8,9-tetradehydro-1,2,7,10-tetrahydrocyclopenta[9]annulen-7-ol?
The canonical SMILES for (1S,2R,6R,7S)-1,2,10a-tris[[tert-butyl(dimethyl)silyl]oxy]-6-ethenyl-6-methyl-4,5,8,9-tetradehydro-1,2,7,10-tetrahydrocyclopenta[9]annulen-7-ol is C=C[C@]1(C)C#CC2=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C2(O[Si](C)(C)C(C)(C)C)CC#C[C@@H]1O.
What is the InChIKey of (1S,2R,6R,7S)-1,2,10a-tris[[tert-butyl(dimethyl)silyl]oxy]-6-ethenyl-6-methyl-4,5,8,9-tetradehydro-1,2,7,10-tetrahydrocyclopenta[9]annulen-7-ol?
The InChIKey is VZHOZFFVLQSQSI-LZDDKWETSA-N. The full InChI is InChI=1S/C33H58O4Si3/c1-18-32(11)23-21-25-24-26(35-38(12,13)29(2,3)4)28(36-39(14,15)30(5,6)7)33(25,22-19-20-27(32)34)37-40(16,17)31(8,9)10/h18,24,26-28,34H,1,22H2,2-17H3/t26-,27+,28+,32-,33?/m1/s1.
What are the key properties of (1S,2R,6R,7S)-1,2,10a-tris[[tert-butyl(dimethyl)silyl]oxy]-6-ethenyl-6-methyl-4,5,8,9-tetradehydro-1,2,7,10-tetrahydrocyclopenta[9]annulen-7-ol?
(1S,2R,6R,7S)-1,2,10a-tris[[tert-butyl(dimethyl)silyl]oxy]-6-ethenyl-6-methyl-4,5,8,9-tetradehydro-1,2,7,10-tetrahydrocyclopenta[9]annulen-7-ol has a molecular weight of 603.08 g/mol, XLogP of 8.43, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,7S)-1,2,10a-tris[[tert-butyl(dimethyl)silyl]oxy]-6-ethenyl-6-methyl-4,5,8,9-tetradehydro-1,2,7,10-tetrahydrocyclopenta[9]annulen-7-ol is sourced from PubChem (CID 134976996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).