(4R,6R)-6-[2-[(1S,2S,6R,8S,8aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-hydroxy-2-methyl-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl]ethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxan-2-one

C31H58O5Si2 — CID 15057955

IUPAC(4R,6R)-6-[2-[(1S,2S,6R,8S,8aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-hydroxy-2-methyl-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl]ethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxan-2-one
SMILESC[C@H]1CCC2=C[C@H](CO[Si](C)(C)C(C)(C)C)C[C@H](O)[C@@H]2[C@H]1CC[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)O1
InChIInChI=1S/C31H58O5Si2/c1-21-12-13-23-16-22(20-34-37(8,9)30(2,3)4)17-27(32)29(23)26(21)15-14-24-18-25(19-28(33)35-24)36-38(10,11)31(5,6)7/h16,21-22,24-27,29,32H,12-15,17-20H2,1-11H3/t21-,22-,24+,25+,26-,27-,29-/m0/s1
InChIKeyAAYQWPIIVHBGJE-XGLSIGFFSA-N
MW566.97 g/mol
LogP7.85
Rot. Bonds8

About (4R,6R)-6-[2-[(1S,2S,6R,8S,8aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-hydroxy-2-methyl-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl]ethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxan-2-one

(4R,6R)-6-[2-[(1S,2S,6R,8S,8aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-hydroxy-2-methyl-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl]ethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxan-2-one (PubChem CID 15057955) has the molecular formula C31H58O5Si2 and a molecular weight of 566.97 g/mol. Its IUPAC name is (4R,6R)-6-[2-[(1S,2S,6R,8S,8aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-hydroxy-2-methyl-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl]ethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxan-2-one.

Molecular Properties

Compound Name(4R,6R)-6-[2-[(1S,2S,6R,8S,8aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-hydroxy-2-methyl-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl]ethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxan-2-one
PubChem CID15057955
Molecular FormulaC31H58O5Si2
Molecular Weight566.97 g/mol
Exact Mass566.38
IUPAC Name(4R,6R)-6-[2-[(1S,2S,6R,8S,8aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-hydroxy-2-methyl-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl]ethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxan-2-one
SMILESC[C@H]1CCC2=C[C@H](CO[Si](C)(C)C(C)(C)C)C[C@H](O)[C@@H]2[C@H]1CC[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)O1
InChIInChI=1S/C31H58O5Si2/c1-21-12-13-23-16-22(20-34-37(8,9)30(2,3)4)17-27(32)29(23)26(21)15-14-24-18-25(19-28(33)35-24)36-38(10,11)31(5,6)7/h16,21-22,24-27,29,32H,12-15,17-20H2,1-11H3/t21-,22-,24+,25+,26-,27-,29-/m0/s1
InChIKeyAAYQWPIIVHBGJE-XGLSIGFFSA-N
XLogP7.85
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.97
LogP ≤ 57.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4R,6R)-6-[2-[(1S,2S,6R,8S,8aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-hydroxy-2-methyl-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl]ethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,6R)-6-[2-[(1S,2S,6R,8S,8aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-hydroxy-2-methyl-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl]ethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxan-2-one?
The IUPAC name of (4R,6R)-6-[2-[(1S,2S,6R,8S,8aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-hydroxy-2-methyl-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl]ethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxan-2-one (CID 15057955) is (4R,6R)-6-[2-[(1S,2S,6R,8S,8aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-hydroxy-2-methyl-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl]ethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxan-2-one.
What is the SMILES notation for (4R,6R)-6-[2-[(1S,2S,6R,8S,8aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-hydroxy-2-methyl-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl]ethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxan-2-one?
The canonical SMILES for (4R,6R)-6-[2-[(1S,2S,6R,8S,8aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-hydroxy-2-methyl-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl]ethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxan-2-one is C[C@H]1CCC2=C[C@H](CO[Si](C)(C)C(C)(C)C)C[C@H](O)[C@@H]2[C@H]1CC[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)O1.
What is the InChIKey of (4R,6R)-6-[2-[(1S,2S,6R,8S,8aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-hydroxy-2-methyl-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl]ethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxan-2-one?
The InChIKey is AAYQWPIIVHBGJE-XGLSIGFFSA-N. The full InChI is InChI=1S/C31H58O5Si2/c1-21-12-13-23-16-22(20-34-37(8,9)30(2,3)4)17-27(32)29(23)26(21)15-14-24-18-25(19-28(33)35-24)36-38(10,11)31(5,6)7/h16,21-22,24-27,29,32H,12-15,17-20H2,1-11H3/t21-,22-,24+,25+,26-,27-,29-/m0/s1.
What are the key properties of (4R,6R)-6-[2-[(1S,2S,6R,8S,8aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-hydroxy-2-methyl-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl]ethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxan-2-one?
(4R,6R)-6-[2-[(1S,2S,6R,8S,8aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-hydroxy-2-methyl-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl]ethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxan-2-one has a molecular weight of 566.97 g/mol, XLogP of 7.85, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6R)-6-[2-[(1S,2S,6R,8S,8aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-hydroxy-2-methyl-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl]ethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxan-2-one is sourced from PubChem (CID 15057955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).