(2R,4aS,10bS)-5,5-dimethyl-2-(2-phenylethyl)-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-10-ol

C22H26O3 — CID 110146077

IUPAC(2R,4aS,10bS)-5,5-dimethyl-2-(2-phenylethyl)-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-10-ol
SMILESCC1(C)Oc2cccc(O)c2[C@H]2O[C@@H](CCc3ccccc3)CC[C@@H]21
InChIInChI=1S/C22H26O3/c1-22(2)17-14-13-16(12-11-15-7-4-3-5-8-15)24-21(17)20-18(23)9-6-10-19(20)25-22/h3-10,16-17,21,23H,11-14H2,1-2H3/t16-,17-,21-/m0/s1
InChIKeyUPNIZDHYJPKVBJ-FIKGOQFSSA-N
MW338.45 g/mol
LogP5.03
Rot. Bonds3

About (2R,4aS,10bS)-5,5-dimethyl-2-(2-phenylethyl)-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-10-ol

(2R,4aS,10bS)-5,5-dimethyl-2-(2-phenylethyl)-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-10-ol (PubChem CID 110146077) has the molecular formula C22H26O3 and a molecular weight of 338.45 g/mol. Its IUPAC name is (2R,4aS,10bS)-5,5-dimethyl-2-(2-phenylethyl)-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-10-ol.

Molecular Properties

Compound Name(2R,4aS,10bS)-5,5-dimethyl-2-(2-phenylethyl)-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-10-ol
PubChem CID110146077
Molecular FormulaC22H26O3
Molecular Weight338.45 g/mol
Exact Mass338.19
IUPAC Name(2R,4aS,10bS)-5,5-dimethyl-2-(2-phenylethyl)-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-10-ol
SMILESCC1(C)Oc2cccc(O)c2[C@H]2O[C@@H](CCc3ccccc3)CC[C@@H]21
InChIInChI=1S/C22H26O3/c1-22(2)17-14-13-16(12-11-15-7-4-3-5-8-15)24-21(17)20-18(23)9-6-10-19(20)25-22/h3-10,16-17,21,23H,11-14H2,1-2H3/t16-,17-,21-/m0/s1
InChIKeyUPNIZDHYJPKVBJ-FIKGOQFSSA-N
XLogP5.03
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.45
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2R,4aS,10bS)-5,5-dimethyl-2-(2-phenylethyl)-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-10-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,4aS,10bS)-5,5-dimethyl-2-(2-phenylethyl)-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-10-ol?
The IUPAC name of (2R,4aS,10bS)-5,5-dimethyl-2-(2-phenylethyl)-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-10-ol (CID 110146077) is (2R,4aS,10bS)-5,5-dimethyl-2-(2-phenylethyl)-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-10-ol.
What is the SMILES notation for (2R,4aS,10bS)-5,5-dimethyl-2-(2-phenylethyl)-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-10-ol?
The canonical SMILES for (2R,4aS,10bS)-5,5-dimethyl-2-(2-phenylethyl)-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-10-ol is CC1(C)Oc2cccc(O)c2[C@H]2O[C@@H](CCc3ccccc3)CC[C@@H]21.
What is the InChIKey of (2R,4aS,10bS)-5,5-dimethyl-2-(2-phenylethyl)-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-10-ol?
The InChIKey is UPNIZDHYJPKVBJ-FIKGOQFSSA-N. The full InChI is InChI=1S/C22H26O3/c1-22(2)17-14-13-16(12-11-15-7-4-3-5-8-15)24-21(17)20-18(23)9-6-10-19(20)25-22/h3-10,16-17,21,23H,11-14H2,1-2H3/t16-,17-,21-/m0/s1.
What are the key properties of (2R,4aS,10bS)-5,5-dimethyl-2-(2-phenylethyl)-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-10-ol?
(2R,4aS,10bS)-5,5-dimethyl-2-(2-phenylethyl)-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-10-ol has a molecular weight of 338.45 g/mol, XLogP of 5.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aS,10bS)-5,5-dimethyl-2-(2-phenylethyl)-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-10-ol is sourced from PubChem (CID 110146077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).