(2R,4aR,9aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(methoxymethoxy)-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol

C25H42O5Si — CID 25111843

IUPAC(2R,4aR,9aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(methoxymethoxy)-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol
SMILESCOCOc1cc(CO[Si](C)(C)C(C)(C)C)cc2c1O[C@]1(C)CC[C@@H](O)C(C)(C)[C@H]1C2
InChIInChI=1S/C25H42O5Si/c1-23(2,3)31(8,9)29-15-17-12-18-14-20-24(4,5)21(26)10-11-25(20,6)30-22(18)19(13-17)28-16-27-7/h12-13,20-21,26H,10-11,14-16H2,1-9H3/t20-,21-,25-/m1/s1
InChIKeyFBOKBTACAXFOLT-DNRQZRRGSA-N
MW450.69 g/mol
LogP5.68
Rot. Bonds6

About (2R,4aR,9aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(methoxymethoxy)-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol

(2R,4aR,9aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(methoxymethoxy)-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol (PubChem CID 25111843) has the molecular formula C25H42O5Si and a molecular weight of 450.69 g/mol. Its IUPAC name is (2R,4aR,9aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(methoxymethoxy)-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol.

Molecular Properties

Compound Name(2R,4aR,9aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(methoxymethoxy)-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol
PubChem CID25111843
Molecular FormulaC25H42O5Si
Molecular Weight450.69 g/mol
Exact Mass450.28
IUPAC Name(2R,4aR,9aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(methoxymethoxy)-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol
SMILESCOCOc1cc(CO[Si](C)(C)C(C)(C)C)cc2c1O[C@]1(C)CC[C@@H](O)C(C)(C)[C@H]1C2
InChIInChI=1S/C25H42O5Si/c1-23(2,3)31(8,9)29-15-17-12-18-14-20-24(4,5)21(26)10-11-25(20,6)30-22(18)19(13-17)28-16-27-7/h12-13,20-21,26H,10-11,14-16H2,1-9H3/t20-,21-,25-/m1/s1
InChIKeyFBOKBTACAXFOLT-DNRQZRRGSA-N
XLogP5.68
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.69
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (2R,4aR,9aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(methoxymethoxy)-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4aR,9aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(methoxymethoxy)-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol?
The IUPAC name of (2R,4aR,9aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(methoxymethoxy)-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol (CID 25111843) is (2R,4aR,9aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(methoxymethoxy)-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol.
What is the SMILES notation for (2R,4aR,9aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(methoxymethoxy)-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol?
The canonical SMILES for (2R,4aR,9aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(methoxymethoxy)-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol is COCOc1cc(CO[Si](C)(C)C(C)(C)C)cc2c1O[C@]1(C)CC[C@@H](O)C(C)(C)[C@H]1C2.
What is the InChIKey of (2R,4aR,9aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(methoxymethoxy)-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol?
The InChIKey is FBOKBTACAXFOLT-DNRQZRRGSA-N. The full InChI is InChI=1S/C25H42O5Si/c1-23(2,3)31(8,9)29-15-17-12-18-14-20-24(4,5)21(26)10-11-25(20,6)30-22(18)19(13-17)28-16-27-7/h12-13,20-21,26H,10-11,14-16H2,1-9H3/t20-,21-,25-/m1/s1.
What are the key properties of (2R,4aR,9aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(methoxymethoxy)-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol?
(2R,4aR,9aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(methoxymethoxy)-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol has a molecular weight of 450.69 g/mol, XLogP of 5.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aR,9aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(methoxymethoxy)-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol is sourced from PubChem (CID 25111843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).