methyl 2-[(4aR)-3,4-dihydroxy-2-[(E)-1-hydroxy-3-trimethylsilylprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate

C17H30O7Si — CID 71003179

IUPACmethyl 2-[(4aR)-3,4-dihydroxy-2-[(E)-1-hydroxy-3-trimethylsilylprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate
SMILESCOC(=O)CC1CCC2OC(C(O)/C=C/[Si](C)(C)C)C(O)C(O)[C@H]2O1
InChIInChI=1S/C17H30O7Si/c1-22-13(19)9-10-5-6-12-17(23-10)15(21)14(20)16(24-12)11(18)7-8-25(2,3)4/h7-8,10-12,14-18,20-21H,5-6,9H2,1-4H3/b8-7+/t10?,11?,12?,14?,15?,16?,17-/m0/s1
InChIKeyHUFKGJIHAXCDPH-DVIXNMJWSA-N
MW374.51 g/mol
LogP0.38
Rot. Bonds5

About methyl 2-[(4aR)-3,4-dihydroxy-2-[(E)-1-hydroxy-3-trimethylsilylprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate

methyl 2-[(4aR)-3,4-dihydroxy-2-[(E)-1-hydroxy-3-trimethylsilylprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate (PubChem CID 71003179) has the molecular formula C17H30O7Si and a molecular weight of 374.51 g/mol. Its IUPAC name is methyl 2-[(4aR)-3,4-dihydroxy-2-[(E)-1-hydroxy-3-trimethylsilylprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(4aR)-3,4-dihydroxy-2-[(E)-1-hydroxy-3-trimethylsilylprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate
PubChem CID71003179
Molecular FormulaC17H30O7Si
Molecular Weight374.51 g/mol
Exact Mass374.18
IUPAC Namemethyl 2-[(4aR)-3,4-dihydroxy-2-[(E)-1-hydroxy-3-trimethylsilylprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate
SMILESCOC(=O)CC1CCC2OC(C(O)/C=C/[Si](C)(C)C)C(O)C(O)[C@H]2O1
InChIInChI=1S/C17H30O7Si/c1-22-13(19)9-10-5-6-12-17(23-10)15(21)14(20)16(24-12)11(18)7-8-25(2,3)4/h7-8,10-12,14-18,20-21H,5-6,9H2,1-4H3/b8-7+/t10?,11?,12?,14?,15?,16?,17-/m0/s1
InChIKeyHUFKGJIHAXCDPH-DVIXNMJWSA-N
XLogP0.38
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[(4aR)-3,4-dihydroxy-2-[(E)-1-hydroxy-3-trimethylsilylprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4aR)-3,4-dihydroxy-2-[(E)-1-hydroxy-3-trimethylsilylprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate?
The IUPAC name of methyl 2-[(4aR)-3,4-dihydroxy-2-[(E)-1-hydroxy-3-trimethylsilylprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate (CID 71003179) is methyl 2-[(4aR)-3,4-dihydroxy-2-[(E)-1-hydroxy-3-trimethylsilylprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate.
What is the SMILES notation for methyl 2-[(4aR)-3,4-dihydroxy-2-[(E)-1-hydroxy-3-trimethylsilylprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate?
The canonical SMILES for methyl 2-[(4aR)-3,4-dihydroxy-2-[(E)-1-hydroxy-3-trimethylsilylprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate is COC(=O)CC1CCC2OC(C(O)/C=C/[Si](C)(C)C)C(O)C(O)[C@H]2O1.
What is the InChIKey of methyl 2-[(4aR)-3,4-dihydroxy-2-[(E)-1-hydroxy-3-trimethylsilylprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate?
The InChIKey is HUFKGJIHAXCDPH-DVIXNMJWSA-N. The full InChI is InChI=1S/C17H30O7Si/c1-22-13(19)9-10-5-6-12-17(23-10)15(21)14(20)16(24-12)11(18)7-8-25(2,3)4/h7-8,10-12,14-18,20-21H,5-6,9H2,1-4H3/b8-7+/t10?,11?,12?,14?,15?,16?,17-/m0/s1.
What are the key properties of methyl 2-[(4aR)-3,4-dihydroxy-2-[(E)-1-hydroxy-3-trimethylsilylprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate?
methyl 2-[(4aR)-3,4-dihydroxy-2-[(E)-1-hydroxy-3-trimethylsilylprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate has a molecular weight of 374.51 g/mol, XLogP of 0.38, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4aR)-3,4-dihydroxy-2-[(E)-1-hydroxy-3-trimethylsilylprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate is sourced from PubChem (CID 71003179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).