(2R,4aR,7R,8aR)-2-(2-hydroxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-ol

C17H24O3 — CID 162647900

IUPAC(2R,4aR,7R,8aR)-2-(2-hydroxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-ol
SMILESC[C@@H]1CC[C@@H]2[C@@H](C1)O[C@@H](c1ccccc1O)CC2(C)O
InChIInChI=1S/C17H24O3/c1-11-7-8-13-15(9-11)20-16(10-17(13,2)19)12-5-3-4-6-14(12)18/h3-6,11,13,15-16,18-19H,7-10H2,1-2H3/t11-,13-,15-,16-,17?/m1/s1
InChIKeyAGPRIEKPCCOYCY-VBZMASGSSA-N
MW276.38 g/mol
LogP3.41
Rot. Bonds1

About (2R,4aR,7R,8aR)-2-(2-hydroxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-ol

(2R,4aR,7R,8aR)-2-(2-hydroxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-ol (PubChem CID 162647900) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is (2R,4aR,7R,8aR)-2-(2-hydroxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-ol.

Molecular Properties

Compound Name(2R,4aR,7R,8aR)-2-(2-hydroxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-ol
PubChem CID162647900
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Name(2R,4aR,7R,8aR)-2-(2-hydroxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-ol
SMILESC[C@@H]1CC[C@@H]2[C@@H](C1)O[C@@H](c1ccccc1O)CC2(C)O
InChIInChI=1S/C17H24O3/c1-11-7-8-13-15(9-11)20-16(10-17(13,2)19)12-5-3-4-6-14(12)18/h3-6,11,13,15-16,18-19H,7-10H2,1-2H3/t11-,13-,15-,16-,17?/m1/s1
InChIKeyAGPRIEKPCCOYCY-VBZMASGSSA-N
XLogP3.41
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,4aR,7R,8aR)-2-(2-hydroxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-ol?
The IUPAC name of (2R,4aR,7R,8aR)-2-(2-hydroxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-ol (CID 162647900) is (2R,4aR,7R,8aR)-2-(2-hydroxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-ol.
What is the SMILES notation for (2R,4aR,7R,8aR)-2-(2-hydroxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-ol?
The canonical SMILES for (2R,4aR,7R,8aR)-2-(2-hydroxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-ol is C[C@@H]1CC[C@@H]2[C@@H](C1)O[C@@H](c1ccccc1O)CC2(C)O.
What is the InChIKey of (2R,4aR,7R,8aR)-2-(2-hydroxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-ol?
The InChIKey is AGPRIEKPCCOYCY-VBZMASGSSA-N. The full InChI is InChI=1S/C17H24O3/c1-11-7-8-13-15(9-11)20-16(10-17(13,2)19)12-5-3-4-6-14(12)18/h3-6,11,13,15-16,18-19H,7-10H2,1-2H3/t11-,13-,15-,16-,17?/m1/s1.
What are the key properties of (2R,4aR,7R,8aR)-2-(2-hydroxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-ol?
(2R,4aR,7R,8aR)-2-(2-hydroxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-ol has a molecular weight of 276.38 g/mol, XLogP of 3.41, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aR,7R,8aR)-2-(2-hydroxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-ol is sourced from PubChem (CID 162647900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).