(2S,4aR,7R,8S,8aS)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,5,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridin-6-one

C27H27NO5 — CID 101420657

IUPAC(2S,4aR,7R,8S,8aS)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,5,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridin-6-one
SMILESO=C1N[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C27H27NO5/c29-26-25(31-17-20-12-6-2-7-13-20)24(30-16-19-10-4-1-5-11-19)23-22(28-26)18-32-27(33-23)21-14-8-3-9-15-21/h1-15,22-25,27H,16-18H2,(H,28,29)/t22-,23+,24+,25-,27+/m1/s1
InChIKeyZPFDUSYLZKUGAJ-VJIOPBFVSA-N
MW445.52 g/mol
LogP3.77
Rot. Bonds7

About (2S,4aR,7R,8S,8aS)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,5,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridin-6-one

(2S,4aR,7R,8S,8aS)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,5,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridin-6-one (PubChem CID 101420657) has the molecular formula C27H27NO5 and a molecular weight of 445.52 g/mol. Its IUPAC name is (2S,4aR,7R,8S,8aS)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,5,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridin-6-one.

Molecular Properties

Compound Name(2S,4aR,7R,8S,8aS)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,5,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridin-6-one
PubChem CID101420657
Molecular FormulaC27H27NO5
Molecular Weight445.52 g/mol
Exact Mass445.19
IUPAC Name(2S,4aR,7R,8S,8aS)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,5,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridin-6-one
SMILESO=C1N[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C27H27NO5/c29-26-25(31-17-20-12-6-2-7-13-20)24(30-16-19-10-4-1-5-11-19)23-22(28-26)18-32-27(33-23)21-14-8-3-9-15-21/h1-15,22-25,27H,16-18H2,(H,28,29)/t22-,23+,24+,25-,27+/m1/s1
InChIKeyZPFDUSYLZKUGAJ-VJIOPBFVSA-N
XLogP3.77
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S,4aR,7R,8S,8aS)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,5,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4aR,7R,8S,8aS)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,5,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridin-6-one?
The IUPAC name of (2S,4aR,7R,8S,8aS)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,5,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridin-6-one (CID 101420657) is (2S,4aR,7R,8S,8aS)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,5,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridin-6-one.
What is the SMILES notation for (2S,4aR,7R,8S,8aS)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,5,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridin-6-one?
The canonical SMILES for (2S,4aR,7R,8S,8aS)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,5,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridin-6-one is O=C1N[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of (2S,4aR,7R,8S,8aS)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,5,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridin-6-one?
The InChIKey is ZPFDUSYLZKUGAJ-VJIOPBFVSA-N. The full InChI is InChI=1S/C27H27NO5/c29-26-25(31-17-20-12-6-2-7-13-20)24(30-16-19-10-4-1-5-11-19)23-22(28-26)18-32-27(33-23)21-14-8-3-9-15-21/h1-15,22-25,27H,16-18H2,(H,28,29)/t22-,23+,24+,25-,27+/m1/s1.
What are the key properties of (2S,4aR,7R,8S,8aS)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,5,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridin-6-one?
(2S,4aR,7R,8S,8aS)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,5,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridin-6-one has a molecular weight of 445.52 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aR,7R,8S,8aS)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,5,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridin-6-one is sourced from PubChem (CID 101420657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).