(2R,3S,3aS,9bR)-2-ethyl-9-methoxy-5-methyl-3-[(2-methylphenyl)methoxy]-3,3a,5,9b-tetrahydro-2H-furo[3,2-c]isochromene

C23H28O4 — CID 56625680

IUPAC(2R,3S,3aS,9bR)-2-ethyl-9-methoxy-5-methyl-3-[(2-methylphenyl)methoxy]-3,3a,5,9b-tetrahydro-2H-furo[3,2-c]isochromene
SMILESCC[C@H]1O[C@@H]2c3c(OC)cccc3C(C)O[C@@H]2[C@H]1OCc1ccccc1C
InChIInChI=1S/C23H28O4/c1-5-18-21(25-13-16-10-7-6-9-14(16)2)23-22(27-18)20-17(15(3)26-23)11-8-12-19(20)24-4/h6-12,15,18,21-23H,5,13H2,1-4H3/t15?,18-,21+,22-,23-/m1/s1
InChIKeyZWOPJHRNWXWVTA-QPEGORDRSA-N
MW368.47 g/mol
LogP4.90
Rot. Bonds5

About (2R,3S,3aS,9bR)-2-ethyl-9-methoxy-5-methyl-3-[(2-methylphenyl)methoxy]-3,3a,5,9b-tetrahydro-2H-furo[3,2-c]isochromene

(2R,3S,3aS,9bR)-2-ethyl-9-methoxy-5-methyl-3-[(2-methylphenyl)methoxy]-3,3a,5,9b-tetrahydro-2H-furo[3,2-c]isochromene (PubChem CID 56625680) has the molecular formula C23H28O4 and a molecular weight of 368.47 g/mol. Its IUPAC name is (2R,3S,3aS,9bR)-2-ethyl-9-methoxy-5-methyl-3-[(2-methylphenyl)methoxy]-3,3a,5,9b-tetrahydro-2H-furo[3,2-c]isochromene.

Molecular Properties

Compound Name(2R,3S,3aS,9bR)-2-ethyl-9-methoxy-5-methyl-3-[(2-methylphenyl)methoxy]-3,3a,5,9b-tetrahydro-2H-furo[3,2-c]isochromene
PubChem CID56625680
Molecular FormulaC23H28O4
Molecular Weight368.47 g/mol
Exact Mass368.20
IUPAC Name(2R,3S,3aS,9bR)-2-ethyl-9-methoxy-5-methyl-3-[(2-methylphenyl)methoxy]-3,3a,5,9b-tetrahydro-2H-furo[3,2-c]isochromene
SMILESCC[C@H]1O[C@@H]2c3c(OC)cccc3C(C)O[C@@H]2[C@H]1OCc1ccccc1C
InChIInChI=1S/C23H28O4/c1-5-18-21(25-13-16-10-7-6-9-14(16)2)23-22(27-18)20-17(15(3)26-23)11-8-12-19(20)24-4/h6-12,15,18,21-23H,5,13H2,1-4H3/t15?,18-,21+,22-,23-/m1/s1
InChIKeyZWOPJHRNWXWVTA-QPEGORDRSA-N
XLogP4.90
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.47
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2R,3S,3aS,9bR)-2-ethyl-9-methoxy-5-methyl-3-[(2-methylphenyl)methoxy]-3,3a,5,9b-tetrahydro-2H-furo[3,2-c]isochromene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,3aS,9bR)-2-ethyl-9-methoxy-5-methyl-3-[(2-methylphenyl)methoxy]-3,3a,5,9b-tetrahydro-2H-furo[3,2-c]isochromene?
The IUPAC name of (2R,3S,3aS,9bR)-2-ethyl-9-methoxy-5-methyl-3-[(2-methylphenyl)methoxy]-3,3a,5,9b-tetrahydro-2H-furo[3,2-c]isochromene (CID 56625680) is (2R,3S,3aS,9bR)-2-ethyl-9-methoxy-5-methyl-3-[(2-methylphenyl)methoxy]-3,3a,5,9b-tetrahydro-2H-furo[3,2-c]isochromene.
What is the SMILES notation for (2R,3S,3aS,9bR)-2-ethyl-9-methoxy-5-methyl-3-[(2-methylphenyl)methoxy]-3,3a,5,9b-tetrahydro-2H-furo[3,2-c]isochromene?
The canonical SMILES for (2R,3S,3aS,9bR)-2-ethyl-9-methoxy-5-methyl-3-[(2-methylphenyl)methoxy]-3,3a,5,9b-tetrahydro-2H-furo[3,2-c]isochromene is CC[C@H]1O[C@@H]2c3c(OC)cccc3C(C)O[C@@H]2[C@H]1OCc1ccccc1C.
What is the InChIKey of (2R,3S,3aS,9bR)-2-ethyl-9-methoxy-5-methyl-3-[(2-methylphenyl)methoxy]-3,3a,5,9b-tetrahydro-2H-furo[3,2-c]isochromene?
The InChIKey is ZWOPJHRNWXWVTA-QPEGORDRSA-N. The full InChI is InChI=1S/C23H28O4/c1-5-18-21(25-13-16-10-7-6-9-14(16)2)23-22(27-18)20-17(15(3)26-23)11-8-12-19(20)24-4/h6-12,15,18,21-23H,5,13H2,1-4H3/t15?,18-,21+,22-,23-/m1/s1.
What are the key properties of (2R,3S,3aS,9bR)-2-ethyl-9-methoxy-5-methyl-3-[(2-methylphenyl)methoxy]-3,3a,5,9b-tetrahydro-2H-furo[3,2-c]isochromene?
(2R,3S,3aS,9bR)-2-ethyl-9-methoxy-5-methyl-3-[(2-methylphenyl)methoxy]-3,3a,5,9b-tetrahydro-2H-furo[3,2-c]isochromene has a molecular weight of 368.47 g/mol, XLogP of 4.90, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,3aS,9bR)-2-ethyl-9-methoxy-5-methyl-3-[(2-methylphenyl)methoxy]-3,3a,5,9b-tetrahydro-2H-furo[3,2-c]isochromene is sourced from PubChem (CID 56625680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).