(3aR,4R,5S)-7-methyl-5-triethylsilyloxyspiro[1,3a,4,5-tetrahydroindene-6,1'-cyclopropane]-1,4-diol

C18H30O3Si — CID 10567894

IUPAC(3aR,4R,5S)-7-methyl-5-triethylsilyloxyspiro[1,3a,4,5-tetrahydroindene-6,1'-cyclopropane]-1,4-diol
SMILESCC[Si](CC)(CC)O[C@@H]1[C@H](O)[C@@H]2C=CC(O)C2=C(C)C12CC2
InChIInChI=1S/C18H30O3Si/c1-5-22(6-2,7-3)21-17-16(20)13-8-9-14(19)15(13)12(4)18(17)10-11-18/h8-9,13-14,16-17,19-20H,5-7,10-11H2,1-4H3/t13-,14?,16-,17-/m1/s1
InChIKeyUEDIRLCAAZWGAE-KLCSZFHISA-N
MW322.52 g/mol
LogP3.39
Rot. Bonds5

About (3aR,4R,5S)-7-methyl-5-triethylsilyloxyspiro[1,3a,4,5-tetrahydroindene-6,1'-cyclopropane]-1,4-diol

(3aR,4R,5S)-7-methyl-5-triethylsilyloxyspiro[1,3a,4,5-tetrahydroindene-6,1'-cyclopropane]-1,4-diol (PubChem CID 10567894) has the molecular formula C18H30O3Si and a molecular weight of 322.52 g/mol. Its IUPAC name is (3aR,4R,5S)-7-methyl-5-triethylsilyloxyspiro[1,3a,4,5-tetrahydroindene-6,1'-cyclopropane]-1,4-diol.

Molecular Properties

Compound Name(3aR,4R,5S)-7-methyl-5-triethylsilyloxyspiro[1,3a,4,5-tetrahydroindene-6,1'-cyclopropane]-1,4-diol
PubChem CID10567894
Molecular FormulaC18H30O3Si
Molecular Weight322.52 g/mol
Exact Mass322.20
IUPAC Name(3aR,4R,5S)-7-methyl-5-triethylsilyloxyspiro[1,3a,4,5-tetrahydroindene-6,1'-cyclopropane]-1,4-diol
SMILESCC[Si](CC)(CC)O[C@@H]1[C@H](O)[C@@H]2C=CC(O)C2=C(C)C12CC2
InChIInChI=1S/C18H30O3Si/c1-5-22(6-2,7-3)21-17-16(20)13-8-9-14(19)15(13)12(4)18(17)10-11-18/h8-9,13-14,16-17,19-20H,5-7,10-11H2,1-4H3/t13-,14?,16-,17-/m1/s1
InChIKeyUEDIRLCAAZWGAE-KLCSZFHISA-N
XLogP3.39
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.52
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-[(3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-yl]ethane-1,2-diol
CID 101743209
trans-(1R,2R)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-(4,4-dimethylcyclopenten-1-yl)cyclopropan-1-ol
CID 134941785
(4R,5S)-7-methyl-5-triethylsilyloxyspiro[4,5-dihydroindene-6,1'-cyclopropane]-4-ol
CID 10494751
(4R,5S)-7-methyl-5-triethylsilyloxyspiro[1,3a,4,5-tetrahydroindene-6,1'-cyclopropane]-1,4-diol
CID 15834938
5-Methoxy-7-methylspiro[1,3a,4,5-tetrahydroindene-6,1'-cyclopropane]-1,4-diol
CID 21305767
CID 69233361
CID 69233361
(4R,5R)-4,7-dimethyl-5-triethylsilyloxyspiro[1,3a,4,5-tetrahydroindene-6,1'-cyclopropane]-1-ol
CID 71129640
1-[3-(1-Dimethylsilyloxy-2,2-dimethylpropyl)cyclohex-3-en-1-yl]ethane-1,2-diol
CID 173174284
[(3aR,4R,5S)-4-hydroxy-7-methyl-5-triethylsilyloxyspiro[1,3a,4,5-tetrahydroindene-6,1'-cyclopropane]-1-yl] methanesulfonate
CID 10549013
(1R,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,5,6,7-hexahydroinden-5-ol
CID 10967996
(1R,5R,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,5,6,7-hexahydroinden-5-ol
CID 11119566
(1S,2R,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3,11,11-trimethylbicyclo[4.4.1]undeca-3,8-diene-1,2-diol
CID 11314171

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,5S)-7-methyl-5-triethylsilyloxyspiro[1,3a,4,5-tetrahydroindene-6,1'-cyclopropane]-1,4-diol?
The IUPAC name of (3aR,4R,5S)-7-methyl-5-triethylsilyloxyspiro[1,3a,4,5-tetrahydroindene-6,1'-cyclopropane]-1,4-diol (CID 10567894) is (3aR,4R,5S)-7-methyl-5-triethylsilyloxyspiro[1,3a,4,5-tetrahydroindene-6,1'-cyclopropane]-1,4-diol.
What is the SMILES notation for (3aR,4R,5S)-7-methyl-5-triethylsilyloxyspiro[1,3a,4,5-tetrahydroindene-6,1'-cyclopropane]-1,4-diol?
The canonical SMILES for (3aR,4R,5S)-7-methyl-5-triethylsilyloxyspiro[1,3a,4,5-tetrahydroindene-6,1'-cyclopropane]-1,4-diol is CC[Si](CC)(CC)O[C@@H]1[C@H](O)[C@@H]2C=CC(O)C2=C(C)C12CC2.
What is the InChIKey of (3aR,4R,5S)-7-methyl-5-triethylsilyloxyspiro[1,3a,4,5-tetrahydroindene-6,1'-cyclopropane]-1,4-diol?
The InChIKey is UEDIRLCAAZWGAE-KLCSZFHISA-N. The full InChI is InChI=1S/C18H30O3Si/c1-5-22(6-2,7-3)21-17-16(20)13-8-9-14(19)15(13)12(4)18(17)10-11-18/h8-9,13-14,16-17,19-20H,5-7,10-11H2,1-4H3/t13-,14?,16-,17-/m1/s1.
What are the key properties of (3aR,4R,5S)-7-methyl-5-triethylsilyloxyspiro[1,3a,4,5-tetrahydroindene-6,1'-cyclopropane]-1,4-diol?
(3aR,4R,5S)-7-methyl-5-triethylsilyloxyspiro[1,3a,4,5-tetrahydroindene-6,1'-cyclopropane]-1,4-diol has a molecular weight of 322.52 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,5S)-7-methyl-5-triethylsilyloxyspiro[1,3a,4,5-tetrahydroindene-6,1'-cyclopropane]-1,4-diol is sourced from PubChem (CID 10567894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).