(E)-1-[(4aR,6S,8aS)-6-methoxy-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-yl]-3-trimethylsilylprop-2-en-1-one

C20H26O5Si — CID 11047001

IUPAC(E)-1-[(4aR,6S,8aS)-6-methoxy-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-yl]-3-trimethylsilylprop-2-en-1-one
SMILESCO[C@@H]1C=C(C(=O)/C=C/[Si](C)(C)C)[C@@H]2OC(c3ccccc3)OC[C@H]2O1
InChIInChI=1S/C20H26O5Si/c1-22-18-12-15(16(21)10-11-26(2,3)4)19-17(24-18)13-23-20(25-19)14-8-6-5-7-9-14/h5-12,17-20H,13H2,1-4H3/b11-10+/t17-,18+,19+,20?/m1/s1
InChIKeyGWRLBHLVPAKOEG-DCGYVERTSA-N
MW374.51 g/mol
LogP3.40
Rot. Bonds5

About (E)-1-[(4aR,6S,8aS)-6-methoxy-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-yl]-3-trimethylsilylprop-2-en-1-one

(E)-1-[(4aR,6S,8aS)-6-methoxy-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-yl]-3-trimethylsilylprop-2-en-1-one (PubChem CID 11047001) has the molecular formula C20H26O5Si and a molecular weight of 374.51 g/mol. Its IUPAC name is (E)-1-[(4aR,6S,8aS)-6-methoxy-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-yl]-3-trimethylsilylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(4aR,6S,8aS)-6-methoxy-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-yl]-3-trimethylsilylprop-2-en-1-one
PubChem CID11047001
Molecular FormulaC20H26O5Si
Molecular Weight374.51 g/mol
Exact Mass374.15
IUPAC Name(E)-1-[(4aR,6S,8aS)-6-methoxy-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-yl]-3-trimethylsilylprop-2-en-1-one
SMILESCO[C@@H]1C=C(C(=O)/C=C/[Si](C)(C)C)[C@@H]2OC(c3ccccc3)OC[C@H]2O1
InChIInChI=1S/C20H26O5Si/c1-22-18-12-15(16(21)10-11-26(2,3)4)19-17(24-18)13-23-20(25-19)14-8-6-5-7-9-14/h5-12,17-20H,13H2,1-4H3/b11-10+/t17-,18+,19+,20?/m1/s1
InChIKeyGWRLBHLVPAKOEG-DCGYVERTSA-N
XLogP3.40
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-1-[(4aR,6S,8aS)-6-methoxy-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-yl]-3-trimethylsilylprop-2-en-1-one with MolForge

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Related Compounds

(4aR,6R,8aR)-6-methoxy-8-(4-methylphenyl)sulfonyl-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxine
CID 102478397
7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid
CID 175908136
(2R,4aR,7S,8R)-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 58060719
[(2R,4aR,6S,8aS)-6-methoxy-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
CID 10571031
(2R,4aR,6S,7R,8E,8aS)-8-(2-hydroxyethylidene)-6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-ol
CID 11255274
(4aR,6S,8aS)-6-methoxy-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxine-7-carbaldehyde
CID 14055354
methyl (6R,8aR)-7-hydroxy-8-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylate
CID 155573215
(E)-3-[(4S,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]prop-2-enoic acid
CID 70003261
(4aR,6S,7R,8S,8aS)-6-methoxy-7-methyl-2-phenyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-7,8-diol
CID 54194947
(2R,4aR,6R,7S,8S,8aS)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 906007
(2S,4aR,6R,7R,8R,8aS)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 86316912
(4aR,6R,7R,8S,8aR)-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6,8-diol
CID 67603919

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(4aR,6S,8aS)-6-methoxy-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-yl]-3-trimethylsilylprop-2-en-1-one?
The IUPAC name of (E)-1-[(4aR,6S,8aS)-6-methoxy-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-yl]-3-trimethylsilylprop-2-en-1-one (CID 11047001) is (E)-1-[(4aR,6S,8aS)-6-methoxy-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-yl]-3-trimethylsilylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[(4aR,6S,8aS)-6-methoxy-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-yl]-3-trimethylsilylprop-2-en-1-one?
The canonical SMILES for (E)-1-[(4aR,6S,8aS)-6-methoxy-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-yl]-3-trimethylsilylprop-2-en-1-one is CO[C@@H]1C=C(C(=O)/C=C/[Si](C)(C)C)[C@@H]2OC(c3ccccc3)OC[C@H]2O1.
What is the InChIKey of (E)-1-[(4aR,6S,8aS)-6-methoxy-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-yl]-3-trimethylsilylprop-2-en-1-one?
The InChIKey is GWRLBHLVPAKOEG-DCGYVERTSA-N. The full InChI is InChI=1S/C20H26O5Si/c1-22-18-12-15(16(21)10-11-26(2,3)4)19-17(24-18)13-23-20(25-19)14-8-6-5-7-9-14/h5-12,17-20H,13H2,1-4H3/b11-10+/t17-,18+,19+,20?/m1/s1.
What are the key properties of (E)-1-[(4aR,6S,8aS)-6-methoxy-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-yl]-3-trimethylsilylprop-2-en-1-one?
(E)-1-[(4aR,6S,8aS)-6-methoxy-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-yl]-3-trimethylsilylprop-2-en-1-one has a molecular weight of 374.51 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(4aR,6S,8aS)-6-methoxy-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-yl]-3-trimethylsilylprop-2-en-1-one is sourced from PubChem (CID 11047001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).