(1S,3aS,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-1-(furan-3-yl)-4,4,7a-trimethyl-3a,5,6,7-tetrahydro-1H-inden-2-ol

C22H36O3Si — CID 10762101

IUPAC(1S,3aS,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-1-(furan-3-yl)-4,4,7a-trimethyl-3a,5,6,7-tetrahydro-1H-inden-2-ol
SMILESCC1(C)CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@]2(C)[C@H](c3ccoc3)C(O)=C[C@@H]12
InChIInChI=1S/C22H36O3Si/c1-20(2,3)26(7,8)25-18-9-11-21(4,5)17-13-16(23)19(22(17,18)6)15-10-12-24-14-15/h10,12-14,17-19,23H,9,11H2,1-8H3/t17-,18-,19+,22-/m0/s1
InChIKeyJBZPUJAGPXUJRA-VWNVYAMZSA-N
MW376.61 g/mol
LogP6.65
Rot. Bonds3

About (1S,3aS,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-1-(furan-3-yl)-4,4,7a-trimethyl-3a,5,6,7-tetrahydro-1H-inden-2-ol

(1S,3aS,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-1-(furan-3-yl)-4,4,7a-trimethyl-3a,5,6,7-tetrahydro-1H-inden-2-ol (PubChem CID 10762101) has the molecular formula C22H36O3Si and a molecular weight of 376.61 g/mol. Its IUPAC name is (1S,3aS,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-1-(furan-3-yl)-4,4,7a-trimethyl-3a,5,6,7-tetrahydro-1H-inden-2-ol.

Molecular Properties

Compound Name(1S,3aS,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-1-(furan-3-yl)-4,4,7a-trimethyl-3a,5,6,7-tetrahydro-1H-inden-2-ol
PubChem CID10762101
Molecular FormulaC22H36O3Si
Molecular Weight376.61 g/mol
Exact Mass376.24
IUPAC Name(1S,3aS,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-1-(furan-3-yl)-4,4,7a-trimethyl-3a,5,6,7-tetrahydro-1H-inden-2-ol
SMILESCC1(C)CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@]2(C)[C@H](c3ccoc3)C(O)=C[C@@H]12
InChIInChI=1S/C22H36O3Si/c1-20(2,3)26(7,8)25-18-9-11-21(4,5)17-13-16(23)19(22(17,18)6)15-10-12-24-14-15/h10,12-14,17-19,23H,9,11H2,1-8H3/t17-,18-,19+,22-/m0/s1
InChIKeyJBZPUJAGPXUJRA-VWNVYAMZSA-N
XLogP6.65
TPSA42.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.61
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,3aS,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-1-(furan-3-yl)-4,4,7a-trimethyl-3a,5,6,7-tetrahydro-1H-inden-2-ol?
The IUPAC name of (1S,3aS,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-1-(furan-3-yl)-4,4,7a-trimethyl-3a,5,6,7-tetrahydro-1H-inden-2-ol (CID 10762101) is (1S,3aS,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-1-(furan-3-yl)-4,4,7a-trimethyl-3a,5,6,7-tetrahydro-1H-inden-2-ol.
What is the SMILES notation for (1S,3aS,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-1-(furan-3-yl)-4,4,7a-trimethyl-3a,5,6,7-tetrahydro-1H-inden-2-ol?
The canonical SMILES for (1S,3aS,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-1-(furan-3-yl)-4,4,7a-trimethyl-3a,5,6,7-tetrahydro-1H-inden-2-ol is CC1(C)CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@]2(C)[C@H](c3ccoc3)C(O)=C[C@@H]12.
What is the InChIKey of (1S,3aS,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-1-(furan-3-yl)-4,4,7a-trimethyl-3a,5,6,7-tetrahydro-1H-inden-2-ol?
The InChIKey is JBZPUJAGPXUJRA-VWNVYAMZSA-N. The full InChI is InChI=1S/C22H36O3Si/c1-20(2,3)26(7,8)25-18-9-11-21(4,5)17-13-16(23)19(22(17,18)6)15-10-12-24-14-15/h10,12-14,17-19,23H,9,11H2,1-8H3/t17-,18-,19+,22-/m0/s1.
What are the key properties of (1S,3aS,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-1-(furan-3-yl)-4,4,7a-trimethyl-3a,5,6,7-tetrahydro-1H-inden-2-ol?
(1S,3aS,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-1-(furan-3-yl)-4,4,7a-trimethyl-3a,5,6,7-tetrahydro-1H-inden-2-ol has a molecular weight of 376.61 g/mol, XLogP of 6.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aS,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-1-(furan-3-yl)-4,4,7a-trimethyl-3a,5,6,7-tetrahydro-1H-inden-2-ol is sourced from PubChem (CID 10762101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).