(S)-[(2R,4S,4aR,6R,8aR)-2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]-pyridin-2-ylmethanol

C24H23NO5 — CID 139063177

IUPAC(S)-[(2R,4S,4aR,6R,8aR)-2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]-pyridin-2-ylmethanol
SMILESO[C@@H](c1ccccn1)[C@@H]1O[C@H](c2ccccc2)O[C@@H]2CO[C@@H](c3ccccc3)O[C@@H]12
InChIInChI=1S/C24H23NO5/c26-20(18-13-7-8-14-25-18)22-21-19(28-24(30-22)17-11-5-2-6-12-17)15-27-23(29-21)16-9-3-1-4-10-16/h1-14,19-24,26H,15H2/t19-,20+,21-,22+,23-,24-/m1/s1
InChIKeyGCYKKTRLXKLNLO-GUFRKYNFSA-N
MW405.45 g/mol
LogP3.71
Rot. Bonds4

About (S)-[(2R,4S,4aR,6R,8aR)-2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]-pyridin-2-ylmethanol

(S)-[(2R,4S,4aR,6R,8aR)-2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]-pyridin-2-ylmethanol (PubChem CID 139063177) has the molecular formula C24H23NO5 and a molecular weight of 405.45 g/mol. Its IUPAC name is (S)-[(2R,4S,4aR,6R,8aR)-2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]-pyridin-2-ylmethanol.

Molecular Properties

Compound Name(S)-[(2R,4S,4aR,6R,8aR)-2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]-pyridin-2-ylmethanol
PubChem CID139063177
Molecular FormulaC24H23NO5
Molecular Weight405.45 g/mol
Exact Mass405.16
IUPAC Name(S)-[(2R,4S,4aR,6R,8aR)-2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]-pyridin-2-ylmethanol
SMILESO[C@@H](c1ccccn1)[C@@H]1O[C@H](c2ccccc2)O[C@@H]2CO[C@@H](c3ccccc3)O[C@@H]12
InChIInChI=1S/C24H23NO5/c26-20(18-13-7-8-14-25-18)22-21-19(28-24(30-22)17-11-5-2-6-12-17)15-27-23(29-21)16-9-3-1-4-10-16/h1-14,19-24,26H,15H2/t19-,20+,21-,22+,23-,24-/m1/s1
InChIKeyGCYKKTRLXKLNLO-GUFRKYNFSA-N
XLogP3.71
TPSA70.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (S)-[(2R,4S,4aR,6R,8aR)-2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]-pyridin-2-ylmethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (S)-[(2R,4S,4aR,6R,8aR)-2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]-pyridin-2-ylmethanol?
The IUPAC name of (S)-[(2R,4S,4aR,6R,8aR)-2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]-pyridin-2-ylmethanol (CID 139063177) is (S)-[(2R,4S,4aR,6R,8aR)-2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]-pyridin-2-ylmethanol.
What is the SMILES notation for (S)-[(2R,4S,4aR,6R,8aR)-2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]-pyridin-2-ylmethanol?
The canonical SMILES for (S)-[(2R,4S,4aR,6R,8aR)-2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]-pyridin-2-ylmethanol is O[C@@H](c1ccccn1)[C@@H]1O[C@H](c2ccccc2)O[C@@H]2CO[C@@H](c3ccccc3)O[C@@H]12.
What is the InChIKey of (S)-[(2R,4S,4aR,6R,8aR)-2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]-pyridin-2-ylmethanol?
The InChIKey is GCYKKTRLXKLNLO-GUFRKYNFSA-N. The full InChI is InChI=1S/C24H23NO5/c26-20(18-13-7-8-14-25-18)22-21-19(28-24(30-22)17-11-5-2-6-12-17)15-27-23(29-21)16-9-3-1-4-10-16/h1-14,19-24,26H,15H2/t19-,20+,21-,22+,23-,24-/m1/s1.
What are the key properties of (S)-[(2R,4S,4aR,6R,8aR)-2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]-pyridin-2-ylmethanol?
(S)-[(2R,4S,4aR,6R,8aR)-2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]-pyridin-2-ylmethanol has a molecular weight of 405.45 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-[(2R,4S,4aR,6R,8aR)-2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]-pyridin-2-ylmethanol is sourced from PubChem (CID 139063177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).