(3aS,4R,5aS,9S)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-ethenyl-1,2,3,4,5,5a,8,9-octahydrocyclopenta[i]inden-9-ol

C21H36O2Si — CID 102366997

IUPAC(3aS,4R,5aS,9S)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-ethenyl-1,2,3,4,5,5a,8,9-octahydrocyclopenta[i]inden-9-ol
SMILESC=C[C@H]1C[C@H]2C=CC[C@H](O)C23CCC[C@]13CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H36O2Si/c1-7-16-14-17-10-8-11-18(22)21(17)13-9-12-20(16,21)15-23-24(5,6)19(2,3)4/h7-8,10,16-18,22H,1,9,11-15H2,2-6H3/t16-,17+,18-,20-,21?/m0/s1
InChIKeyCMHNVKFAIGVCTR-PRKQWTSCSA-N
MW348.60 g/mol
LogP5.31
Rot. Bonds4

About (3aS,4R,5aS,9S)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-ethenyl-1,2,3,4,5,5a,8,9-octahydrocyclopenta[i]inden-9-ol

(3aS,4R,5aS,9S)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-ethenyl-1,2,3,4,5,5a,8,9-octahydrocyclopenta[i]inden-9-ol (PubChem CID 102366997) has the molecular formula C21H36O2Si and a molecular weight of 348.60 g/mol. Its IUPAC name is (3aS,4R,5aS,9S)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-ethenyl-1,2,3,4,5,5a,8,9-octahydrocyclopenta[i]inden-9-ol.

Molecular Properties

Compound Name(3aS,4R,5aS,9S)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-ethenyl-1,2,3,4,5,5a,8,9-octahydrocyclopenta[i]inden-9-ol
PubChem CID102366997
Molecular FormulaC21H36O2Si
Molecular Weight348.60 g/mol
Exact Mass348.25
IUPAC Name(3aS,4R,5aS,9S)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-ethenyl-1,2,3,4,5,5a,8,9-octahydrocyclopenta[i]inden-9-ol
SMILESC=C[C@H]1C[C@H]2C=CC[C@H](O)C23CCC[C@]13CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H36O2Si/c1-7-16-14-17-10-8-11-18(22)21(17)13-9-12-20(16,21)15-23-24(5,6)19(2,3)4/h7-8,10,16-18,22H,1,9,11-15H2,2-6H3/t16-,17+,18-,20-,21?/m0/s1
InChIKeyCMHNVKFAIGVCTR-PRKQWTSCSA-N
XLogP5.31
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.60
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3aS,4R,5aS,9S)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-ethenyl-1,2,3,4,5,5a,8,9-octahydrocyclopenta[i]inden-9-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclobutan-1-ol
CID 70362766
[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]methanol
CID 59000904
tert-butyl-dimethyl-(1-prop-2-enylcyclobutyl)oxysilane
CID 66844818
[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl] formate
CID 88528246
(2R,6aR)-5,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3-trimethylsilyl-2,4,6,6a-tetrahydro-1H-pentalen-2-ol
CID 132916381
(2S)-1-[tert-butyl(dimethyl)silyl]oxypent-4-en-2-ol
CID 11148647
[(2R)-1-[tert-butyl(dimethyl)silyl]oxybut-3-en-2-yl] methyl carbonate
CID 102073389
tert-butyl-dimethyl-[(1-prop-2-ynylcyclobutyl)methoxy]silane
CID 165342832
(2S,3R,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-5-prop-2-enyloxolan-3-ol
CID 57385207
tert-butyl-[3-[(2R,3R)-3-ethenyloxiran-2-yl]-2-methylpropoxy]-dimethylsilane
CID 54455655
(4R,5S,6R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-6-prop-2-enyl-1,3-dioxaspiro[4.5]decan-6-ol
CID 11793548
tert-butyl-[(E)-5-[(1R,5S)-5-ethenyl-5-methoxycyclopent-2-en-1-yl]pent-4-enoxy]-dimethylsilane
CID 101079233

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,5aS,9S)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-ethenyl-1,2,3,4,5,5a,8,9-octahydrocyclopenta[i]inden-9-ol?
The IUPAC name of (3aS,4R,5aS,9S)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-ethenyl-1,2,3,4,5,5a,8,9-octahydrocyclopenta[i]inden-9-ol (CID 102366997) is (3aS,4R,5aS,9S)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-ethenyl-1,2,3,4,5,5a,8,9-octahydrocyclopenta[i]inden-9-ol.
What is the SMILES notation for (3aS,4R,5aS,9S)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-ethenyl-1,2,3,4,5,5a,8,9-octahydrocyclopenta[i]inden-9-ol?
The canonical SMILES for (3aS,4R,5aS,9S)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-ethenyl-1,2,3,4,5,5a,8,9-octahydrocyclopenta[i]inden-9-ol is C=C[C@H]1C[C@H]2C=CC[C@H](O)C23CCC[C@]13CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3aS,4R,5aS,9S)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-ethenyl-1,2,3,4,5,5a,8,9-octahydrocyclopenta[i]inden-9-ol?
The InChIKey is CMHNVKFAIGVCTR-PRKQWTSCSA-N. The full InChI is InChI=1S/C21H36O2Si/c1-7-16-14-17-10-8-11-18(22)21(17)13-9-12-20(16,21)15-23-24(5,6)19(2,3)4/h7-8,10,16-18,22H,1,9,11-15H2,2-6H3/t16-,17+,18-,20-,21?/m0/s1.
What are the key properties of (3aS,4R,5aS,9S)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-ethenyl-1,2,3,4,5,5a,8,9-octahydrocyclopenta[i]inden-9-ol?
(3aS,4R,5aS,9S)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-ethenyl-1,2,3,4,5,5a,8,9-octahydrocyclopenta[i]inden-9-ol has a molecular weight of 348.60 g/mol, XLogP of 5.31, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,5aS,9S)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-ethenyl-1,2,3,4,5,5a,8,9-octahydrocyclopenta[i]inden-9-ol is sourced from PubChem (CID 102366997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).