(1R,5S,6R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-4-(hydroxymethyl)-6-(3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one

C19H32O5Si — CID 11176118

IUPAC(1R,5S,6R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-4-(hydroxymethyl)-6-(3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one
SMILESCC(C)=CC[C@]12O[C@H]1C(=O)C(CO[Si](C)(C)C(C)(C)C)=C(CO)[C@@H]2O
InChIInChI=1S/C19H32O5Si/c1-12(2)8-9-19-16(22)13(10-20)14(15(21)17(19)24-19)11-23-25(6,7)18(3,4)5/h8,16-17,20,22H,9-11H2,1-7H3/t16-,17-,19+/m0/s1
InChIKeyBGMJQYCCBAKTIH-JENIJYKNSA-N
MW368.55 g/mol
LogP2.73
Rot. Bonds6

About (1R,5S,6R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-4-(hydroxymethyl)-6-(3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one

(1R,5S,6R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-4-(hydroxymethyl)-6-(3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one (PubChem CID 11176118) has the molecular formula C19H32O5Si and a molecular weight of 368.55 g/mol. Its IUPAC name is (1R,5S,6R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-4-(hydroxymethyl)-6-(3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one.

Molecular Properties

Compound Name(1R,5S,6R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-4-(hydroxymethyl)-6-(3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one
PubChem CID11176118
Molecular FormulaC19H32O5Si
Molecular Weight368.55 g/mol
Exact Mass368.20
IUPAC Name(1R,5S,6R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-4-(hydroxymethyl)-6-(3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one
SMILESCC(C)=CC[C@]12O[C@H]1C(=O)C(CO[Si](C)(C)C(C)(C)C)=C(CO)[C@@H]2O
InChIInChI=1S/C19H32O5Si/c1-12(2)8-9-19-16(22)13(10-20)14(15(21)17(19)24-19)11-23-25(6,7)18(3,4)5/h8,16-17,20,22H,9-11H2,1-7H3/t16-,17-,19+/m0/s1
InChIKeyBGMJQYCCBAKTIH-JENIJYKNSA-N
XLogP2.73
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.55
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,5S,6R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-4-(hydroxymethyl)-6-(3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one with MolForge

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Related Compounds

(+)-Ambuic Acid
CID 637206
Ambuic Acid
CID 11152290
(E)-4-[(1R,5R,6R)-3-[(1E,3E)-hepta-1,3-dienyl]-5-hydroxy-4-(hydroxymethyl)-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoic acid
CID 25207985
(E)-4-[(1R,5R,6R)-5-hydroxy-4-(hydroxymethyl)-2-oxo-3-[(E)-5-oxohept-1-enyl]-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoic acid
CID 25209872
Hydroxy-jesterone
CID 636983
Jesterone
CID 10515747
(E)-4-[(1R,5R,6R)-3-heptyl-5-hydroxy-4-(hydroxymethyl)-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoic acid
CID 25207982
(E)-4-[3-[(E)-hept-1-enyl]-5-hydroxy-4-(hydroxymethyl)-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoic acid
CID 22297645
(-)-Jesterone
CID 6917381
4-[3-Hept-1-enyl-5-hydroxy-4-(hydroxymethyl)-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoic acid
CID 73880685
(1S,5R,6S)-5-hydroxy-4-(hydroxymethyl)-1-[(1R)-1-hydroxy-3-methylbut-2-enyl]-3-[(E)-prop-1-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 10660384
Yanuthone A
CID 21775834

Frequently Asked Questions

What is the IUPAC name of (1R,5S,6R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-4-(hydroxymethyl)-6-(3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The IUPAC name of (1R,5S,6R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-4-(hydroxymethyl)-6-(3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one (CID 11176118) is (1R,5S,6R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-4-(hydroxymethyl)-6-(3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one.
What is the SMILES notation for (1R,5S,6R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-4-(hydroxymethyl)-6-(3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The canonical SMILES for (1R,5S,6R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-4-(hydroxymethyl)-6-(3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one is CC(C)=CC[C@]12O[C@H]1C(=O)C(CO[Si](C)(C)C(C)(C)C)=C(CO)[C@@H]2O.
What is the InChIKey of (1R,5S,6R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-4-(hydroxymethyl)-6-(3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The InChIKey is BGMJQYCCBAKTIH-JENIJYKNSA-N. The full InChI is InChI=1S/C19H32O5Si/c1-12(2)8-9-19-16(22)13(10-20)14(15(21)17(19)24-19)11-23-25(6,7)18(3,4)5/h8,16-17,20,22H,9-11H2,1-7H3/t16-,17-,19+/m0/s1.
What are the key properties of (1R,5S,6R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-4-(hydroxymethyl)-6-(3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one?
(1R,5S,6R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-4-(hydroxymethyl)-6-(3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one has a molecular weight of 368.55 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-4-(hydroxymethyl)-6-(3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one is sourced from PubChem (CID 11176118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).