(2R,3S,3aS,9bR)-5-(bromomethyl)-3-[(2-chlorophenyl)methoxy]-2-ethyl-5-methyl-2,3,3a,9b-tetrahydrofuro[3,2-c]isochromene

C22H24BrClO3 — CID 139703774

IUPAC(2R,3S,3aS,9bR)-5-(bromomethyl)-3-[(2-chlorophenyl)methoxy]-2-ethyl-5-methyl-2,3,3a,9b-tetrahydrofuro[3,2-c]isochromene
SMILESCC[C@H]1O[C@@H]2c3ccccc3C(C)(CBr)O[C@@H]2[C@H]1OCc1ccccc1Cl
InChIInChI=1S/C22H24BrClO3/c1-3-18-20(25-12-14-8-4-7-11-17(14)24)21-19(26-18)15-9-5-6-10-16(15)22(2,13-23)27-21/h4-11,18-21H,3,12-13H2,1-2H3/t18-,19-,20+,21+,22?/m1/s1
InChIKeyNRBSHSUTSFGDEW-RPKDUVEISA-N
MW451.79 g/mol
LogP5.78
Rot. Bonds5

About (2R,3S,3aS,9bR)-5-(bromomethyl)-3-[(2-chlorophenyl)methoxy]-2-ethyl-5-methyl-2,3,3a,9b-tetrahydrofuro[3,2-c]isochromene

(2R,3S,3aS,9bR)-5-(bromomethyl)-3-[(2-chlorophenyl)methoxy]-2-ethyl-5-methyl-2,3,3a,9b-tetrahydrofuro[3,2-c]isochromene (PubChem CID 139703774) has the molecular formula C22H24BrClO3 and a molecular weight of 451.79 g/mol. Its IUPAC name is (2R,3S,3aS,9bR)-5-(bromomethyl)-3-[(2-chlorophenyl)methoxy]-2-ethyl-5-methyl-2,3,3a,9b-tetrahydrofuro[3,2-c]isochromene.

Molecular Properties

Compound Name(2R,3S,3aS,9bR)-5-(bromomethyl)-3-[(2-chlorophenyl)methoxy]-2-ethyl-5-methyl-2,3,3a,9b-tetrahydrofuro[3,2-c]isochromene
PubChem CID139703774
Molecular FormulaC22H24BrClO3
Molecular Weight451.79 g/mol
Exact Mass450.06
IUPAC Name(2R,3S,3aS,9bR)-5-(bromomethyl)-3-[(2-chlorophenyl)methoxy]-2-ethyl-5-methyl-2,3,3a,9b-tetrahydrofuro[3,2-c]isochromene
SMILESCC[C@H]1O[C@@H]2c3ccccc3C(C)(CBr)O[C@@H]2[C@H]1OCc1ccccc1Cl
InChIInChI=1S/C22H24BrClO3/c1-3-18-20(25-12-14-8-4-7-11-17(14)24)21-19(26-18)15-9-5-6-10-16(15)22(2,13-23)27-21/h4-11,18-21H,3,12-13H2,1-2H3/t18-,19-,20+,21+,22?/m1/s1
InChIKeyNRBSHSUTSFGDEW-RPKDUVEISA-N
XLogP5.78
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.79
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(3R,4R,5R)-4-[(2-chlorophenyl)methoxy]-5-ethyl-2-methoxyoxolan-3-ol
CID 154202641
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CID 22825519
(1R)-1-[(3aR,5R,6S,6aR)-6-[(2-chlorophenyl)methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propan-1-ol
CID 13454063
1-[(3aR,5S,6R,6aR)-6-[(2-chlorophenyl)methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propan-1-one
CID 13454068
(3aR,5R,6S,6aR)-2,5-diethyl-6-[(2-methoxyphenyl)methoxy]-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 22825464
(3aR,5R,6S,6aR)-6-[(2-chlorophenyl)methoxy]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 22825420
(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
(3aR,5R,6S,6aR)-5-ethyl-6-[(2-fluorophenyl)methoxy]-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 22825503
(4aS,6R,7S,7aR)-6-ethyl-7-[(2-fluorophenyl)methoxy]-2,3,4a,6,7,7a-hexahydrofuro[2,3-b][1,4]dioxine
CID 54459390
1-chloro-2-[(3-chloro-2-ethoxycyclobutyl)oxymethyl]benzene
CID 104675600
4-[(2-chlorophenyl)methyl]-2,2-diethyl-1,3-dioxolane
CID 158961736
(4S,5S)-4-[(2-chlorophenyl)methyl]-5-methoxy-2,2-dimethyl-1,3-dioxolane
CID 141385220

Frequently Asked Questions

What is the IUPAC name of (2R,3S,3aS,9bR)-5-(bromomethyl)-3-[(2-chlorophenyl)methoxy]-2-ethyl-5-methyl-2,3,3a,9b-tetrahydrofuro[3,2-c]isochromene?
The IUPAC name of (2R,3S,3aS,9bR)-5-(bromomethyl)-3-[(2-chlorophenyl)methoxy]-2-ethyl-5-methyl-2,3,3a,9b-tetrahydrofuro[3,2-c]isochromene (CID 139703774) is (2R,3S,3aS,9bR)-5-(bromomethyl)-3-[(2-chlorophenyl)methoxy]-2-ethyl-5-methyl-2,3,3a,9b-tetrahydrofuro[3,2-c]isochromene.
What is the SMILES notation for (2R,3S,3aS,9bR)-5-(bromomethyl)-3-[(2-chlorophenyl)methoxy]-2-ethyl-5-methyl-2,3,3a,9b-tetrahydrofuro[3,2-c]isochromene?
The canonical SMILES for (2R,3S,3aS,9bR)-5-(bromomethyl)-3-[(2-chlorophenyl)methoxy]-2-ethyl-5-methyl-2,3,3a,9b-tetrahydrofuro[3,2-c]isochromene is CC[C@H]1O[C@@H]2c3ccccc3C(C)(CBr)O[C@@H]2[C@H]1OCc1ccccc1Cl.
What is the InChIKey of (2R,3S,3aS,9bR)-5-(bromomethyl)-3-[(2-chlorophenyl)methoxy]-2-ethyl-5-methyl-2,3,3a,9b-tetrahydrofuro[3,2-c]isochromene?
The InChIKey is NRBSHSUTSFGDEW-RPKDUVEISA-N. The full InChI is InChI=1S/C22H24BrClO3/c1-3-18-20(25-12-14-8-4-7-11-17(14)24)21-19(26-18)15-9-5-6-10-16(15)22(2,13-23)27-21/h4-11,18-21H,3,12-13H2,1-2H3/t18-,19-,20+,21+,22?/m1/s1.
What are the key properties of (2R,3S,3aS,9bR)-5-(bromomethyl)-3-[(2-chlorophenyl)methoxy]-2-ethyl-5-methyl-2,3,3a,9b-tetrahydrofuro[3,2-c]isochromene?
(2R,3S,3aS,9bR)-5-(bromomethyl)-3-[(2-chlorophenyl)methoxy]-2-ethyl-5-methyl-2,3,3a,9b-tetrahydrofuro[3,2-c]isochromene has a molecular weight of 451.79 g/mol, XLogP of 5.78, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,3aS,9bR)-5-(bromomethyl)-3-[(2-chlorophenyl)methoxy]-2-ethyl-5-methyl-2,3,3a,9b-tetrahydrofuro[3,2-c]isochromene is sourced from PubChem (CID 139703774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).