(4R,4aS,8aS)-4-benzyl-2,3,4,5,6,7,8,8a-octahydrochromen-4a-ol

C16H22O2 — CID 161091453

IUPAC(4R,4aS,8aS)-4-benzyl-2,3,4,5,6,7,8,8a-octahydrochromen-4a-ol
SMILESO[C@]12CCCC[C@@H]1OCC[C@H]2Cc1ccccc1
InChIInChI=1S/C16H22O2/c17-16-10-5-4-8-15(16)18-11-9-14(16)12-13-6-2-1-3-7-13/h1-3,6-7,14-15,17H,4-5,8-12H2/t14-,15-,16-/m0/s1
InChIKeyUHFQTCORXFMUID-JYJNAYRXSA-N
MW246.35 g/mol
LogP2.94
Rot. Bonds2

About (4R,4aS,8aS)-4-benzyl-2,3,4,5,6,7,8,8a-octahydrochromen-4a-ol

(4R,4aS,8aS)-4-benzyl-2,3,4,5,6,7,8,8a-octahydrochromen-4a-ol (PubChem CID 161091453) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is (4R,4aS,8aS)-4-benzyl-2,3,4,5,6,7,8,8a-octahydrochromen-4a-ol.

Molecular Properties

Compound Name(4R,4aS,8aS)-4-benzyl-2,3,4,5,6,7,8,8a-octahydrochromen-4a-ol
PubChem CID161091453
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Name(4R,4aS,8aS)-4-benzyl-2,3,4,5,6,7,8,8a-octahydrochromen-4a-ol
SMILESO[C@]12CCCC[C@@H]1OCC[C@H]2Cc1ccccc1
InChIInChI=1S/C16H22O2/c17-16-10-5-4-8-15(16)18-11-9-14(16)12-13-6-2-1-3-7-13/h1-3,6-7,14-15,17H,4-5,8-12H2/t14-,15-,16-/m0/s1
InChIKeyUHFQTCORXFMUID-JYJNAYRXSA-N
XLogP2.94
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4R,4aS,8aS)-4-benzyl-2,3,4,5,6,7,8,8a-octahydrochromen-4a-ol?
The IUPAC name of (4R,4aS,8aS)-4-benzyl-2,3,4,5,6,7,8,8a-octahydrochromen-4a-ol (CID 161091453) is (4R,4aS,8aS)-4-benzyl-2,3,4,5,6,7,8,8a-octahydrochromen-4a-ol.
What is the SMILES notation for (4R,4aS,8aS)-4-benzyl-2,3,4,5,6,7,8,8a-octahydrochromen-4a-ol?
The canonical SMILES for (4R,4aS,8aS)-4-benzyl-2,3,4,5,6,7,8,8a-octahydrochromen-4a-ol is O[C@]12CCCC[C@@H]1OCC[C@H]2Cc1ccccc1.
What is the InChIKey of (4R,4aS,8aS)-4-benzyl-2,3,4,5,6,7,8,8a-octahydrochromen-4a-ol?
The InChIKey is UHFQTCORXFMUID-JYJNAYRXSA-N. The full InChI is InChI=1S/C16H22O2/c17-16-10-5-4-8-15(16)18-11-9-14(16)12-13-6-2-1-3-7-13/h1-3,6-7,14-15,17H,4-5,8-12H2/t14-,15-,16-/m0/s1.
What are the key properties of (4R,4aS,8aS)-4-benzyl-2,3,4,5,6,7,8,8a-octahydrochromen-4a-ol?
(4R,4aS,8aS)-4-benzyl-2,3,4,5,6,7,8,8a-octahydrochromen-4a-ol has a molecular weight of 246.35 g/mol, XLogP of 2.94, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,8aS)-4-benzyl-2,3,4,5,6,7,8,8a-octahydrochromen-4a-ol is sourced from PubChem (CID 161091453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).