(1R,2R,3R,4R,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,7,7-trimethyl-3-(5-prop-2-enylcyclopenten-1-yl)bicyclo[4.1.0]heptan-3-ol

C25H44O2Si — CID 102216674

IUPAC(1R,2R,3R,4R,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,7,7-trimethyl-3-(5-prop-2-enylcyclopenten-1-yl)bicyclo[4.1.0]heptan-3-ol
SMILESC=CCC1CCC=C1[C@@]1(O)[C@H](C)C[C@@H]2[C@H]([C@@H]1CO[Si](C)(C)C(C)(C)C)C2(C)C
InChIInChI=1S/C25H44O2Si/c1-10-12-18-13-11-14-19(18)25(26)17(2)15-20-22(24(20,6)7)21(25)16-27-28(8,9)23(3,4)5/h10,14,17-18,20-22,26H,1,11-13,15-16H2,2-9H3/t17-,18?,20-,21+,22-,25+/m1/s1
InChIKeyBYJKKCHYAMBTLR-ILCVUAIOSA-N
MW404.71 g/mol
LogP6.58
Rot. Bonds6

About (1R,2R,3R,4R,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,7,7-trimethyl-3-(5-prop-2-enylcyclopenten-1-yl)bicyclo[4.1.0]heptan-3-ol

(1R,2R,3R,4R,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,7,7-trimethyl-3-(5-prop-2-enylcyclopenten-1-yl)bicyclo[4.1.0]heptan-3-ol (PubChem CID 102216674) has the molecular formula C25H44O2Si and a molecular weight of 404.71 g/mol. Its IUPAC name is (1R,2R,3R,4R,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,7,7-trimethyl-3-(5-prop-2-enylcyclopenten-1-yl)bicyclo[4.1.0]heptan-3-ol.

Molecular Properties

Compound Name(1R,2R,3R,4R,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,7,7-trimethyl-3-(5-prop-2-enylcyclopenten-1-yl)bicyclo[4.1.0]heptan-3-ol
PubChem CID102216674
Molecular FormulaC25H44O2Si
Molecular Weight404.71 g/mol
Exact Mass404.31
IUPAC Name(1R,2R,3R,4R,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,7,7-trimethyl-3-(5-prop-2-enylcyclopenten-1-yl)bicyclo[4.1.0]heptan-3-ol
SMILESC=CCC1CCC=C1[C@@]1(O)[C@H](C)C[C@@H]2[C@H]([C@@H]1CO[Si](C)(C)C(C)(C)C)C2(C)C
InChIInChI=1S/C25H44O2Si/c1-10-12-18-13-11-14-19(18)25(26)17(2)15-20-22(24(20,6)7)21(25)16-27-28(8,9)23(3,4)5/h10,14,17-18,20-22,26H,1,11-13,15-16H2,2-9H3/t17-,18?,20-,21+,22-,25+/m1/s1
InChIKeyBYJKKCHYAMBTLR-ILCVUAIOSA-N
XLogP6.58
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.71
LogP ≤ 56.58
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'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,4R,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,7,7-trimethyl-3-(5-prop-2-enylcyclopenten-1-yl)bicyclo[4.1.0]heptan-3-ol?
The IUPAC name of (1R,2R,3R,4R,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,7,7-trimethyl-3-(5-prop-2-enylcyclopenten-1-yl)bicyclo[4.1.0]heptan-3-ol (CID 102216674) is (1R,2R,3R,4R,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,7,7-trimethyl-3-(5-prop-2-enylcyclopenten-1-yl)bicyclo[4.1.0]heptan-3-ol.
What is the SMILES notation for (1R,2R,3R,4R,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,7,7-trimethyl-3-(5-prop-2-enylcyclopenten-1-yl)bicyclo[4.1.0]heptan-3-ol?
The canonical SMILES for (1R,2R,3R,4R,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,7,7-trimethyl-3-(5-prop-2-enylcyclopenten-1-yl)bicyclo[4.1.0]heptan-3-ol is C=CCC1CCC=C1[C@@]1(O)[C@H](C)C[C@@H]2[C@H]([C@@H]1CO[Si](C)(C)C(C)(C)C)C2(C)C.
What is the InChIKey of (1R,2R,3R,4R,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,7,7-trimethyl-3-(5-prop-2-enylcyclopenten-1-yl)bicyclo[4.1.0]heptan-3-ol?
The InChIKey is BYJKKCHYAMBTLR-ILCVUAIOSA-N. The full InChI is InChI=1S/C25H44O2Si/c1-10-12-18-13-11-14-19(18)25(26)17(2)15-20-22(24(20,6)7)21(25)16-27-28(8,9)23(3,4)5/h10,14,17-18,20-22,26H,1,11-13,15-16H2,2-9H3/t17-,18?,20-,21+,22-,25+/m1/s1.
What are the key properties of (1R,2R,3R,4R,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,7,7-trimethyl-3-(5-prop-2-enylcyclopenten-1-yl)bicyclo[4.1.0]heptan-3-ol?
(1R,2R,3R,4R,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,7,7-trimethyl-3-(5-prop-2-enylcyclopenten-1-yl)bicyclo[4.1.0]heptan-3-ol has a molecular weight of 404.71 g/mol, XLogP of 6.58, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,4R,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,7,7-trimethyl-3-(5-prop-2-enylcyclopenten-1-yl)bicyclo[4.1.0]heptan-3-ol is sourced from PubChem (CID 102216674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).