(5R)-6-[(2S,3aR,7aS)-2-butyl-3a-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]-5-methylhexane-2,4-dione

C35H50O5Si — CID 58370612

IUPAC(5R)-6-[(2S,3aR,7aS)-2-butyl-3a-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]-5-methylhexane-2,4-dione
SMILESCCCC[C@H]1C[C@]2(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)OC(C[C@@H](C)C(=O)CC(C)=O)CC[C@@H]2O1
InChIInChI=1S/C35H50O5Si/c1-7-8-15-29-24-35(33(39-29)21-20-28(40-35)22-26(2)32(37)23-27(3)36)25-38-41(34(4,5)6,30-16-11-9-12-17-30)31-18-13-10-14-19-31/h9-14,16-19,26,28-29,33H,7-8,15,20-25H2,1-6H3/t26-,28?,29+,33+,35-/m1/s1
InChIKeyGKZUQMWQEFVPQV-OCYWVOJUSA-N
MW578.87 g/mol
LogP6.40
Rot. Bonds13

About (5R)-6-[(2S,3aR,7aS)-2-butyl-3a-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]-5-methylhexane-2,4-dione

(5R)-6-[(2S,3aR,7aS)-2-butyl-3a-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]-5-methylhexane-2,4-dione (PubChem CID 58370612) has the molecular formula C35H50O5Si and a molecular weight of 578.87 g/mol. Its IUPAC name is (5R)-6-[(2S,3aR,7aS)-2-butyl-3a-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]-5-methylhexane-2,4-dione.

Molecular Properties

Compound Name(5R)-6-[(2S,3aR,7aS)-2-butyl-3a-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]-5-methylhexane-2,4-dione
PubChem CID58370612
Molecular FormulaC35H50O5Si
Molecular Weight578.87 g/mol
Exact Mass578.34
IUPAC Name(5R)-6-[(2S,3aR,7aS)-2-butyl-3a-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]-5-methylhexane-2,4-dione
SMILESCCCC[C@H]1C[C@]2(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)OC(C[C@@H](C)C(=O)CC(C)=O)CC[C@@H]2O1
InChIInChI=1S/C35H50O5Si/c1-7-8-15-29-24-35(33(39-29)21-20-28(40-35)22-26(2)32(37)23-27(3)36)25-38-41(34(4,5)6,30-16-11-9-12-17-30)31-18-13-10-14-19-31/h9-14,16-19,26,28-29,33H,7-8,15,20-25H2,1-6H3/t26-,28?,29+,33+,35-/m1/s1
InChIKeyGKZUQMWQEFVPQV-OCYWVOJUSA-N
XLogP6.40
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.87
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (5R)-6-[(2S,3aR,7aS)-2-butyl-3a-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]-5-methylhexane-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R)-6-[(2S,3aR,7aS)-2-butyl-3a-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]-5-methylhexane-2,4-dione?
The IUPAC name of (5R)-6-[(2S,3aR,7aS)-2-butyl-3a-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]-5-methylhexane-2,4-dione (CID 58370612) is (5R)-6-[(2S,3aR,7aS)-2-butyl-3a-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]-5-methylhexane-2,4-dione.
What is the SMILES notation for (5R)-6-[(2S,3aR,7aS)-2-butyl-3a-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]-5-methylhexane-2,4-dione?
The canonical SMILES for (5R)-6-[(2S,3aR,7aS)-2-butyl-3a-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]-5-methylhexane-2,4-dione is CCCC[C@H]1C[C@]2(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)OC(C[C@@H](C)C(=O)CC(C)=O)CC[C@@H]2O1.
What is the InChIKey of (5R)-6-[(2S,3aR,7aS)-2-butyl-3a-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]-5-methylhexane-2,4-dione?
The InChIKey is GKZUQMWQEFVPQV-OCYWVOJUSA-N. The full InChI is InChI=1S/C35H50O5Si/c1-7-8-15-29-24-35(33(39-29)21-20-28(40-35)22-26(2)32(37)23-27(3)36)25-38-41(34(4,5)6,30-16-11-9-12-17-30)31-18-13-10-14-19-31/h9-14,16-19,26,28-29,33H,7-8,15,20-25H2,1-6H3/t26-,28?,29+,33+,35-/m1/s1.
What are the key properties of (5R)-6-[(2S,3aR,7aS)-2-butyl-3a-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]-5-methylhexane-2,4-dione?
(5R)-6-[(2S,3aR,7aS)-2-butyl-3a-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]-5-methylhexane-2,4-dione has a molecular weight of 578.87 g/mol, XLogP of 6.40, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-6-[(2S,3aR,7aS)-2-butyl-3a-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]-5-methylhexane-2,4-dione is sourced from PubChem (CID 58370612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).