(4aR,6R,7S,8aS)-2-phenyl-7-phenylmethoxy-6-(2-trimethylsilylethoxy)-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-one

C25H32O6Si — CID 14215356

IUPAC(4aR,6R,7S,8aS)-2-phenyl-7-phenylmethoxy-6-(2-trimethylsilylethoxy)-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-one
SMILESC[Si](C)(C)CCO[C@@H]1O[C@@H]2COC(c3ccccc3)O[C@@H]2C(=O)[C@H]1OCc1ccccc1
InChIInChI=1S/C25H32O6Si/c1-32(2,3)15-14-27-25-23(28-16-18-10-6-4-7-11-18)21(26)22-20(30-25)17-29-24(31-22)19-12-8-5-9-13-19/h4-13,20,22-25H,14-17H2,1-3H3/t20-,22+,23-,24?,25-/m1/s1
InChIKeySARQLBCGPQYKBC-IQGHPWDQSA-N
MW456.61 g/mol
LogP4.33
Rot. Bonds8

About (4aR,6R,7S,8aS)-2-phenyl-7-phenylmethoxy-6-(2-trimethylsilylethoxy)-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-one

(4aR,6R,7S,8aS)-2-phenyl-7-phenylmethoxy-6-(2-trimethylsilylethoxy)-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-one (PubChem CID 14215356) has the molecular formula C25H32O6Si and a molecular weight of 456.61 g/mol. Its IUPAC name is (4aR,6R,7S,8aS)-2-phenyl-7-phenylmethoxy-6-(2-trimethylsilylethoxy)-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-one.

Molecular Properties

Compound Name(4aR,6R,7S,8aS)-2-phenyl-7-phenylmethoxy-6-(2-trimethylsilylethoxy)-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-one
PubChem CID14215356
Molecular FormulaC25H32O6Si
Molecular Weight456.61 g/mol
Exact Mass456.20
IUPAC Name(4aR,6R,7S,8aS)-2-phenyl-7-phenylmethoxy-6-(2-trimethylsilylethoxy)-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-one
SMILESC[Si](C)(C)CCO[C@@H]1O[C@@H]2COC(c3ccccc3)O[C@@H]2C(=O)[C@H]1OCc1ccccc1
InChIInChI=1S/C25H32O6Si/c1-32(2,3)15-14-27-25-23(28-16-18-10-6-4-7-11-18)21(26)22-20(30-25)17-29-24(31-22)19-12-8-5-9-13-19/h4-13,20,22-25H,14-17H2,1-3H3/t20-,22+,23-,24?,25-/m1/s1
InChIKeySARQLBCGPQYKBC-IQGHPWDQSA-N
XLogP4.33
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.61
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4aR,6R,7S,8aS)-2-phenyl-7-phenylmethoxy-6-(2-trimethylsilylethoxy)-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,6R,7S,8aS)-2-phenyl-7-phenylmethoxy-6-(2-trimethylsilylethoxy)-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-one?
The IUPAC name of (4aR,6R,7S,8aS)-2-phenyl-7-phenylmethoxy-6-(2-trimethylsilylethoxy)-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-one (CID 14215356) is (4aR,6R,7S,8aS)-2-phenyl-7-phenylmethoxy-6-(2-trimethylsilylethoxy)-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-one.
What is the SMILES notation for (4aR,6R,7S,8aS)-2-phenyl-7-phenylmethoxy-6-(2-trimethylsilylethoxy)-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-one?
The canonical SMILES for (4aR,6R,7S,8aS)-2-phenyl-7-phenylmethoxy-6-(2-trimethylsilylethoxy)-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-one is C[Si](C)(C)CCO[C@@H]1O[C@@H]2COC(c3ccccc3)O[C@@H]2C(=O)[C@H]1OCc1ccccc1.
What is the InChIKey of (4aR,6R,7S,8aS)-2-phenyl-7-phenylmethoxy-6-(2-trimethylsilylethoxy)-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-one?
The InChIKey is SARQLBCGPQYKBC-IQGHPWDQSA-N. The full InChI is InChI=1S/C25H32O6Si/c1-32(2,3)15-14-27-25-23(28-16-18-10-6-4-7-11-18)21(26)22-20(30-25)17-29-24(31-22)19-12-8-5-9-13-19/h4-13,20,22-25H,14-17H2,1-3H3/t20-,22+,23-,24?,25-/m1/s1.
What are the key properties of (4aR,6R,7S,8aS)-2-phenyl-7-phenylmethoxy-6-(2-trimethylsilylethoxy)-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-one?
(4aR,6R,7S,8aS)-2-phenyl-7-phenylmethoxy-6-(2-trimethylsilylethoxy)-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-one has a molecular weight of 456.61 g/mol, XLogP of 4.33, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6R,7S,8aS)-2-phenyl-7-phenylmethoxy-6-(2-trimethylsilylethoxy)-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-one is sourced from PubChem (CID 14215356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).